Compound Detail
CHEMBL4175001
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4175001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAMZNPJNRJKCAP-PQBBHEMQSA-N |
2
Targets
6
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
719.0
MW (Da)
7.88
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.7 | 8.0467 | 2.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.62 | 8.0333 | 2.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1774.59 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2866.09 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.0 | nM | 8.7 | Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... | 30891128 |
| Human immunodeficiency virus 1 | EC50 | = | 2.4 | nM | 8.62 | Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... | 30067361 |
| Human immunodeficiency virus 1 | EC50 | = | 5.5 | nM | 8.26 | Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... | 30067361 |
| Unchecked | EC50 | = | 6.0 | nM | 8.22 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... | 30891128 |
| Human immunodeficiency virus 1 | EC50 | = | 60.5 | nM | 7.22 | Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... | 30067361 |
| Unchecked | EC50 | = | 60.0 | nM | 7.22 | Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... | 30891128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30067361 | 10.1021/acs.jmedchem.8b00854 | Human immunodeficiency virus 1 | 3 |
| 30891128 | 10.1021/acsmedchemlett.8b00656 | Unchecked | 3 |
| 30067361 | 10.1021/acs.jmedchem.8b00854 | ADMET | 2 |
| 30067361 | 10.1021/acs.jmedchem.8b00854 | MT2 | 1 |
| 30067361 | 10.1021/acs.jmedchem.8b00854 | Rattus norvegicus | 1 |
| 30891128 | 10.1021/acsmedchemlett.8b00656 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine