Compound Detail
CHEMBL5186901
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C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL5186901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXCQXEGPZPHUSE-NXHRSJIFSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
755.1
MW (Da)
9.18
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.72 | 8.2 | 1.9 | 4 |
| Unchecked CHEMBL612545 | EC50 | 8.71 | 7.73 | 1.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14430.73 | ng.hr.mL-1 | Rattus norvegicus |
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 HIV1 wild type NL (4 to 3) infected in human MT2 cell... | 36044257 |
| Unchecked | EC50 | = | 1.93 | nM | 8.71 | HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... | - |
| Human immunodeficiency virus 1 | EC50 | = | 5.8 | nM | 8.24 | Antiviral activity against HIV1 harbouring deltaV370/T371A mutant infected in hu... | 36044257 |
| Human immunodeficiency virus 1 | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against HIV1 harbouring T332S/V362I/prR41G mutant infected in... | 36044257 |
| Human immunodeficiency virus 1 | EC50 | = | 18.3 | nM | 7.74 | Antiviral activity against HIV1 wild type NL (4 to 3) infected in human MT2 cell... | 36044257 |
| Unchecked | EC50 | = | 176.0 | nM | 6.75 | HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36044257 | 10.1021/acs.jmedchem.2c00879 | Human immunodeficiency virus 1 | 4 |
| 36044257 | 10.1021/acs.jmedchem.2c00879 | Unchecked | 1 |
| 36044257 | 10.1021/acs.jmedchem.2c00879 | MT2 | 1 |
| 36044257 | 10.1021/acs.jmedchem.2c00879 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine