Compound Detail
CHEMBL4856800
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COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C2CC2)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
Basic Information
| ChEMBL ID | CHEMBL4856800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJHGDPKLYNZWPD-MZSJJGOWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.6
MW (Da)
9.88
ALogP
5
HBA
1
HBD
89.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 614.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 614.0 | nM | 6.21 | In vivo inhibition of CETP in po dosed NFR-transgenic mouse measured at 60 mins | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine