Compound Detail
CHEMBL3940415
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C[C@H]1OC(=O)[C@]2(c3n[nH]c(=O)o3)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3940415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUPRNTCJYFKOPE-RQSFRHHQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.10
ALogP
7
HBA
1
HBD
121.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.66 | 4.66 | 21800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 4.22 | nM | 8.38 | Antagonist activity at PAR-1 in HEK293 cells incubated for 30 mins followed by A... | 27774122 |
| Cytochrome P450 3A4 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate a... | 27774122 |
| Cytochrome P450 3A4 | IC50 | = | 21800.0 | nM | 4.66 | CYP MUX (3A4) RI: Compound dilutions and assay-ready plates were prepared on a T... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774122 | 10.1021/acsmedchemlett.6b00327 | Cytochrome P450 3A4 | 1 |
| 27774122 | 10.1021/acsmedchemlett.6b00327 | Proteinase-activated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine