Compound Detail
CHEMBL3814495
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Basic Information
| ChEMBL ID | CHEMBL3814495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCLBHNXQRYEECM-VAWYXSNFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
236.2
MW (Da)
1.93
ALogP
5
HBA
0
HBD
80.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant human CYP1B1 expressed in Escherichia coli DH5aplha ce... | 27265259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27265259 | 10.1016/j.bmcl.2016.05.064 | Cytochrome P450 1A1 | 2 |
| 27265259 | 10.1016/j.bmcl.2016.05.064 | Cytochrome P450 1B1 | 2 |
Data from ChEMBL 36 via Core Engine