Compound Detail
CHEMBL5912181
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Cc1nnc([C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5cccc(C)c5C#N)cn4)[C@@H]2[C@@H](C)OC3=O)o1
Basic Information
| ChEMBL ID | CHEMBL5912181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIKWFPKIRIGREC-NPNOGTIUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
5.42
ALogP
7
HBA
0
HBD
101.9
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 16900.0 | nM | 4.77 | CYP MUX (3A4) RI: Compound dilutions and assay-ready plates were prepared on a T... | - |
Data from ChEMBL 36 via Core Engine