Compound Detail
CHEMBL5754422
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Cc1cccc(-c2ccc(/C=C/[C@@H]3[C@@H]4[C@@H](C)OC(=O)[C@]4(c4n[nH]c(=O)o4)CC(F)(F)[C@H]3C)nc2)c1C#N
Basic Information
| ChEMBL ID | CHEMBL5754422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHGJWYZJXBIEGG-QLKNMALDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
4.41
ALogP
7
HBA
1
HBD
121.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.87 | 8.87 | 1.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.64 | 4.64 | 22800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.34 | nM | 8.87 | PAR-1 FLIPR Assay: Frozen HEK 293 Cells were plated in 384-well PDL coated plate... | - |
| Cytochrome P450 3A4 | IC50 | = | 22800.0 | nM | 4.64 | CYP MUX (3A4) RI: Compound dilutions and assay-ready plates were prepared on a T... | - |
Data from ChEMBL 36 via Core Engine