Compound Detail
CHEMBL3422257
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Basic Information
| ChEMBL ID | CHEMBL3422257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWKCNXGHHHVDGY-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
4.64
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.7 | 9.4167 | 0.2 | 3 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.32 | 8.32 | 4.8 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.79 | 7.7233 | 16.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1B1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of CYP1B1 (unknown origin) | 31257085 |
| Cytochrome P450 1B1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect ... | 31945665 |
| Cytochrome P450 1A1 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A1 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of CYP1A1 (unknown origin) | 31257085 |
| Cytochrome P450 1A2 | IC50 | = | 16.1 | nM | 7.79 | Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A2 | IC50 | = | 16.1 | nM | 7.79 | Inhibition of CYP1A2 (unknown origin) | 31257085 |
| Cytochrome P450 1A2 | IC50 | = | 25.8 | nM | 7.59 | Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect ... | 31945665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1B1 | 2 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Unchecked | 2 |
| 31257085 | 10.1016/j.bmcl.2019.06.040 | Unchecked | 2 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A1 | 1 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A2 | 1 |
| 31257085 | 10.1016/j.bmcl.2019.06.040 | Cytochrome P450 1A2 | 1 |
| 31257085 | 10.1016/j.bmcl.2019.06.040 | Cytochrome P450 1A1 | 1 |
| 31257085 | 10.1016/j.bmcl.2019.06.040 | Cytochrome P450 1B1 | 1 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1B1 | 1 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1A2 | 1 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine