Compound Detail
CHEMBL6466
COUMARIN 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL6466 |
| Name | COUMARIN |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
18
Targets
44
Activities
4
Assay Types
5
PK Parameters
20
Publications
12
Known Names
1
Mechanisms
Molecular Properties
146.1
MW (Da)
1.79
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Withdrawn |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Unknown | - | - | ✓ | ✓ |
Drug Warnings
Withdrawn
hepatotoxicity
Hepatic adverse effects
Withdrawn
hepatotoxicity
Hepatic adverse effects
Activity Summary
Ki 30 meas. best 7.32
IC50 11 meas. best 4.92
Kd 2 meas. best 6.64
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Sclerostin CHEMBL3580487 | Kd | 6.64 | 6.6 | 230.8 | 2 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.51 | 5.51 | 3100.0 | 9 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.39 | 5.39 | 4060.0 | 1 |
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
| Carbonic anhydrase 3 CHEMBL2885 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.17 | 4.69 | 6800.0 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
| Carbonic anhydrase 13 CHEMBL2186 | Ki | 5.04 | 5.04 | 9200.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.04 | 5.04 | 9100.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.04 | 5.04 | 9200.0 | 8 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 5.03 | 5.03 | 9400.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 4.92 | 4.92 | 12022.6 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 4.61 | 4.61 | 24380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 38620.0 | 1 |
| Carbonic anhydrase 15 CHEMBL5973 | Ki | 4.4 | 4.4 | 39600.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 4.39 | 4.39 | 40738.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.0 | mL.min-1.kg-1 | Macaca |
| F | 20.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine