Compound Detail
CHEMBL4111522
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CC1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)C2[C@@H](C)OC(=O)[C@]2(C(O)c2cscn2)CC1(F)F
Basic Information
| ChEMBL ID | CHEMBL4111522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDAQRIXGAHMQCV-XXKVWTTFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.66
ALogP
7
HBA
1
HBD
96.1
PSA (Ų)
0.44
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 9.05 | 8.985 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | IC50 | = | 0.9 | nM | 9.05 | FLIPR Assay: HEK 293 Cells were grown in media containing DMEM, 10% FBS pen/stre... | - |
| Proteinase-activated receptor 1 | IC50 | = | 1.2 | nM | 8.92 | FLIPR Assay: HEK 293 Cells were grown in media containing DMEM, 10% FBS pen/stre... | - |
Data from ChEMBL 36 via Core Engine