Compound Detail
CHEMBL43741
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Basic Information
| ChEMBL ID | CHEMBL43741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYSIIZCKWCWZPP-VOTSOKGWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1A2 | IC50 | = | 930.0 | nM | 6.03 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| Cytochrome P450 1B1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| HL-60 | IC50 | = | 22000.0 | nM | 4.66 | Antiproliferative activity against human HL60 cells | 16580204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754588 | 10.1021/jm010298j | ADMET | 2 |
| 16580204 | 10.1016/j.bmcl.2006.03.028 | HL-60 | 2 |
| 1875350 | 10.1021/jm00112a036 | A549 | 1 |
| 1875350 | 10.1021/jm00112a036 | MCF7 | 1 |
| 1875350 | 10.1021/jm00112a036 | HT-29 | 1 |
| 1875350 | 10.1021/jm00112a036 | SK-MEL-5 | 1 |
| 1875350 | 10.1021/jm00112a036 | MLM | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A1 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1A2 | 1 |
| 11754588 | 10.1021/jm010298j | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine