Compound Detail
CHEMBL2074922
EFONIDIPINE 🧪 Phase II
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🧪 Phase II
CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
Basic Information
| ChEMBL ID | CHEMBL2074922 |
| Name | EFONIDIPINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | NSVFSAJIGAJDMR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
2
Known Names
Molecular Properties
631.7
MW (Da)
7.30
ALogP
9
HBA
1
HBD
120.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Activity Summary
IC50 4 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.89 | 4.78 | 13000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 13000.0 | nM | 4.89 | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... | 12128170 |
| ATP-dependent translocase ABCB1 | IC50 | = | 17300.0 | nM | 4.76 | TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to a... | 11145223 |
| ATP-dependent translocase ABCB1 | IC50 | = | 20600.0 | nM | 4.69 | TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to a... | 11145223 |
| Unchecked | IC50 | = | 38500.0 | nM | 4.42 | Inhibition of recombinant His6-tagged SARS-CoV-2 main protease using Dabcyl-KTSA... | 33324471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11145223 | 10.1023/a:1007568811691 | ATP-dependent translocase ABCB1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 33324471 | 10.1021/acsmedchemlett.0c00521 | Unchecked | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 12128170 | 10.1016/s0928-0987(02)00082-9 | ATP-dependent translocase ABCB1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine