Compound Detail
CHEMBL43395
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Basic Information
| ChEMBL ID | CHEMBL43395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBVZKTRMHHMIIS-SNAWJCMRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
3.59
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| MGC-803 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human MGC803 cells by MTT assay | 25455486 |
| Cytochrome P450 1A1 | IC50 | = | 980.0 | nM | 6.01 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
| RAW264.7 | IC50 | = | 4100.0 | nM | 5.39 | Inhibitory effect on PGE-2 production in LPS-stimulated RAW264.7 cells | 15080988 |
| NON-PROTEIN TARGET | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against human MDA468 cells by MTT assay | 25455486 |
| Cytochrome P450 1A2 | IC50 | = | 31100.0 | nM | 4.51 | Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem... | 11754588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754588 | 10.1021/jm010298j | ADMET | 2 |
| 15080988 | 10.1016/j.bmcl.2004.02.038 | RAW264.7 | 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 |
| 25455486 | 10.1016/j.bmcl.2014.10.009 | NON-PROTEIN TARGET | 1 |
| 25455486 | 10.1016/j.bmcl.2014.10.009 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine