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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antineoplastics, daunorubicin derivatives | 2198 | 72496-41-4 |
| Molecule | Description |
|---|---|
|
Synonyms:
|
|
None
| Property | Value | Reference |
|---|---|---|
| Vd (Volume of distribution) | 43.20 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 57.70 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 11.10 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 1.658 | Moderate | 0.78 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 32.137 | Moderate | 0.78 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 3.776 | 10^-6 cm/s | Moderate | 0.78 |
| dh-clint | Dog hepatocyte intrinsic clearance | 3.451 | uL/min/10^6 cells | Moderate | 0.78 |
| dppb | Dog plasma protein binding (% unbound) | 9.940 | % | Moderate | 0.78 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 12.480 | % | Moderate | 0.78 |
| herg | hERG pIC50 | 4.675 | pIC50 | Moderate | 0.78 |
| hh-clint | Human hepatocyte intrinsic clearance | 3.055 | uL/min/10^6 cells | Moderate | 0.78 |
| hlm-clint | Human liver microsomal intrinsic clearance | 9.908 | uL/min/mg protein | Moderate | 0.78 |
| hppb | Human plasma protein binding (% unbound) | 6.500 | % | Moderate | 0.78 |
| kinase-safety-class | ACVR2B,ACVRL1,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,FLT3,GRK2,GSK3B,ITK,KDR,MAP2K6,MAP3K7,MAPK10,MAPK7,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM2,PRKDC,SIK2,STK33,SYK,TEK,TGFBR1 | 36 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 26.853 | Moderate | 0.78 | |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 17.140 | Moderate | 0.78 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 8.299 | Moderate | 0.78 | |
| mppb | Mouse plasma protein binding (% unbound) | 4.910 | Moderate | 0.78 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 27.479 | Moderate | 0.78 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 11.320 | % | Moderate | 0.78 |
| rat-kpuu-brain | Rat brain Kpuu | 0.015 | % | Moderate | 0.78 |
| rh-clint | Rat hepatocyte intrinsic clearance | 8.670 | uL/min/10^6 cells | Moderate | 0.78 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 43.590 | % | Moderate | 0.78 |
| rppb | Rat plasma protein binding (% unbound) | 5.490 | % | Moderate | 0.78 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 95.719 | uM | Moderate | 0.78 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Bone marrow failure | 208.20 | 60.67 | 45 | 435 | 32176 | 90595791 |
| Myelosuppression | 190.58 | 60.67 | 46 | 434 | 53545 | 90574422 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Myelosuppression | 73.91 | 44.89 | 25 | 501 | 40436 | 42580373 |
| Renal salt-wasting syndrome | 50.88 | 44.89 | 8 | 518 | 408 | 42620401 |
| Bone marrow failure | 50.85 | 44.89 | 18 | 508 | 33075 | 42587734 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Bone marrow failure | 230.82 | 40.41 | 62 | 1032 | 57786 | 110530419 |
| Myelosuppression | 222.31 | 40.41 | 67 | 1027 | 94273 | 110493932 |
| Renal salt-wasting syndrome | 46.55 | 40.41 | 8 | 1086 | 880 | 110587325 |
| Pleuroparenchymal fibroelastosis | 46.05 | 40.41 | 7 | 1087 | 356 | 110587849 |
None
| Source | Code | Description |
|---|---|---|
| ATC | L01DB08 | ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS ANTINEOPLASTIC AGENTS CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES Anthracyclines and related substances |
| MeSH PA | D000970 | Antineoplastic Agents |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:50912 | cardiotoxic agent |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.11 | acidic |
| pKa2 | 9.21 | acidic |
| pKa3 | 9.92 | acidic |
| pKa4 | 11.11 | acidic |
| pKa5 | 7.5 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Enzyme | IC50 | 5.90 | CHEMBL |
| ID | Source |
|---|---|
| D01885 | KEGG_DRUG |
| C0071126 | UMLSCUI |
| CHEBI:94770 | CHEBI |
| CHEMBL2354444 | ChEMBL_ID |
| DB11616 | DRUGBANK_ID |
| C027260 | MESH_SUPPLEMENTAL_RECORD_UI |
| 5877 | INN_ID |
| D58G680W0G | UNII |
| 11296583 | PUBCHEM_CID |
| 33764 | RXNORM |
| 005780 | NDDF |
| 713434008 | SNOMEDCT_US |
| D58G680W0G | INXIGHT DRUGS |
None