Compound Detail
CHEMBL36148
(S)-VERAPAMIL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL36148 |
| Name | (S)-VERAPAMIL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGTNSNPWRIOYBX-MHZLTWQESA-N |
3
Targets
6
Activities
3
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.09
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Ki 2 meas. best 5.86
Kd 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | Kd | 6.95 | 6.95 | 113.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.86 | 5.695 | 1390.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.68 | 5.52 | 2090.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 13.5 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | Kd | = | 113.0 | nM | 6.95 | Binding activity to human MRP1 expressed in BHK21 cells | 17646169 |
| Cytochrome P450 3A4 | Ki | = | 1390.0 | nM | 5.86 | Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... | 16248836 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2090.0 | nM | 5.68 | Concentration required for 50% inhibition at binding site of human P-Glycoprotei... | 12477351 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2440.0 | nM | 5.61 | TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells | 12569305 |
| Cytochrome P450 3A4 | Ki | = | 2970.0 | nM | 5.53 | Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... | 16248836 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5330.0 | nM | 5.27 | TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells | 12569305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17646169 | 10.1074/jbc.m703964200 | Multidrug resistance-associated protein 1 | 4 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 4 |
| 2261014 | 10.1021/jm00167a033 | Cavia porcellus | 2 |
| 2261014 | 10.1021/jm00167a033 | NON-PROTEIN TARGET | 2 |
| 17646169 | 10.1074/jbc.m703964200 | BHK-21 | 2 |
| 12569305 | 10.1097/00001813-200302000-00012 | ATP-dependent translocase ABCB1 | 2 |
| 2261014 | 10.1021/jm00167a033 | Oryctolagus cuniculus | 1 |
| 12477351 | 10.1021/jm020941h | ATP-dependent translocase ABCB1 | 1 |
| 17870541 | 10.1016/j.bmc.2007.08.060 | Homo sapiens | 1 |
| 20373811 | 10.1021/jm901846t | ADMET | 1 |
| 21135265 | 10.1124/dmd.110.035642 | ADMET | 1 |
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine