Compound Detail
CHEMBL197
DEXVERAPAMIL 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL197 |
| Name | DEXVERAPAMIL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | SGTNSNPWRIOYBX-HHHXNRCGSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
6
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 |
| Chirality | Single Enantiomer |
Activity Summary
IC50 3 meas. best 5.62
Ki 3 meas. best 5.8
Kd 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | Kd | 7.46 | 7.46 | 35.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.62 | 5.49 | 2370.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.29 | 5.24 | 5100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | Kd | = | 35.0 | nM | 7.46 | Binding activity to human MRP1 expressed in BHK21 cells | 17646169 |
| ATP-dependent translocase ABCB1 | Ki | = | 1600.0 | nM | 5.8 | Concentration giving half of the maximal ATPase activity calculated for the high... | 12477351 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2370.0 | nM | 5.62 | Concentration required for 50% inhibition at binding site of human P-Glycoprotei... | 12477351 |
| ATP-dependent translocase ABCB1 | IC50 | = | 2580.0 | nM | 5.59 | TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cells | 12569305 |
| Cytochrome P450 3A4 | Ki | = | 5100.0 | nM | 5.29 | Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... | 16248836 |
| ATP-dependent translocase ABCB1 | IC50 | = | 5520.0 | nM | 5.26 | TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cells | 12569305 |
| Cytochrome P450 3A4 | Ki | = | 6460.0 | nM | 5.19 | Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... | 16248836 |
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 |
| 32435393 | 10.1021/acsmedchemlett.9b00642 | ATP-dependent translocase ABCB1 | 3 |
| 12477351 | 10.1021/jm020941h | ATP-dependent translocase ABCB1 | 2 |
| 18052129 | 10.1021/np0703996 | ATP-dependent translocase ABCB1 | 2 |
| 12569305 | 10.1097/00001813-200302000-00012 | ATP-dependent translocase ABCB1 | 2 |
| 17646169 | 10.1074/jbc.m703964200 | BHK-21 | 1 |
| 20373811 | 10.1021/jm901846t | ADMET | 1 |
| 21135265 | 10.1124/dmd.110.035642 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine