Compound Detail
CHEMBL4176670
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C=C(C)[C@@H]1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CS4(=O)=O)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 | CHEMBL4176670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYXHXRDNBOKBAU-XEQIDNPUSA-N |
1
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
703.0
MW (Da)
8.25
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.72 | 8.335 | 1.9 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19003.44 | 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 |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.9 | nM | 8.72 | Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... | 30067361 |
| Human immunodeficiency virus 1 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... | 30067361 |
| Human immunodeficiency virus 1 | EC50 | = | 7.7 | nM | 8.11 | Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... | 30067361 |
| Human immunodeficiency virus 1 | EC50 | = | 11.1 | nM | 7.96 | Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... | 30067361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30067361 | 10.1021/acs.jmedchem.8b00854 | Human immunodeficiency virus 1 | 4 |
| 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 |
| 30067361 | 10.1021/acs.jmedchem.8b00854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine