Compound Detail
CHEMBL5077187
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Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(C#N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5077187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRKORSJXXRHGTE-YTTGMZPUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
7.43
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.88
EC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.5 | nM | 8.82 | Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic T1... | 35235334 |
| Unchecked | IC50 | = | 13.3 | nM | 7.88 | Displacement of [3H](S)-2-(tert-butoxy)-2-(2-methyl-4-(p-tolyl)quinolin-3-yl)ace... | 35235334 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of OATP1B1 (unknown origin) | 35235334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Unchecked | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Human immunodeficiency virus 1 | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | MT2 | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine