Compound Detail
CHEMBL4168317
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Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(N(C)C)c2)[C@H]2CCOC2)CSC1(C)C
Basic Information
| ChEMBL ID | CHEMBL4168317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLXQQISIZWRGMA-QSTCLUMXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
760.0
MW (Da)
3.35
ALogP
9
HBA
4
HBD
149.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Protease CHEMBL2366517 | EC50 | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells ass... | 29852069 |
| Protease | EC50 | = | 165.0 | nM | 6.78 | Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected... | 29852069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29852069 | 10.1021/acs.jmedchem.7b01709 | Human immunodeficiency virus 1 | 3 |
| 29852069 | 10.1021/acs.jmedchem.7b01709 | Protease | 2 |
| 29852069 | 10.1021/acs.jmedchem.7b01709 | Unchecked | 1 |
| 29852069 | 10.1021/acs.jmedchem.7b01709 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine