Compound Detail
CHEMBL6043456
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C[C@H]1OC(=O)[C@]2(c3cc(C(C)(C)C)[nH]n3)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL6043456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVDOKUOTFBOGCC-HWWFJBDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
6.44
ALogP
5
HBA
1
HBD
91.7
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.84 | 7.84 | 14.5 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 14.5 | nM | 7.84 | PAR-1 FLIPR Assay: Frozen HEK 293 Cells were plated in 384-well PDL coated plate... | - |
| Cytochrome P450 3A4 | IC50 | = | 50000.0 | nM | 4.3 | CYP MUX (3A4) RI: Compound dilutions and assay-ready plates were prepared on a T... | - |
Data from ChEMBL 36 via Core Engine