Compound Detail
CHEMBL5084138
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Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)c(F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5084138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQOIECOWBIBICH-HKBQPEDESA-N |
2
Targets
8
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
7.83
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.74
IC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.74 | 8.2471 | 1.8 | 7 |
| Unchecked CHEMBL612545 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.8 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.85 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Human immunodeficiency virus 1 | 7 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | ADMET | 3 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Unchecked | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine