Compound Detail
CHEMBL4447260
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Basic Information
| ChEMBL ID | CHEMBL4447260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYJCKUDQQJLXIS-SNAWJCMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
4.20
ALogP
5
HBA
0
HBD
36.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human CYP1A2 expressed in Escherichia coli membranes c... | 30613334 |
| Cytochrome P450 1B1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human CYP1B1 expressed in Escherichia coli membranes c... | 30613334 |
| Cytochrome P450 1A1 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of recombinant human CYP1A1 expressed in Escherichia coli membranes c... | 30613334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Unchecked | 3 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1A2 | 1 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1A1 | 1 |
| 30613334 | 10.1021/acsmedchemlett.8b00409 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine