Compound Detail
CHEMBL5403545
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Basic Information
| ChEMBL ID | CHEMBL5403545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFKXSSIFWVPRCO-ONEGZZNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
241.3
MW (Da)
3.27
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.34 | 5.34 | 4570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.31 | nM | 9.51 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 4570.0 | nM | 5.34 | Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1A1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine