Compound Detail
CHEMBL4763775
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COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
Basic Information
| ChEMBL ID | CHEMBL4763775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNPATMUAJOWLGL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
771.8
MW (Da)
5.55
ALogP
13
HBA
1
HBD
181.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.55 | 7.185 | 28.2 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.07 | 5.07 | 8568.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 28.25 | nM | 7.55 | Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells ove... | 31945665 |
| Cytochrome P450 1B1 | IC50 | = | 152.7 | nM | 6.82 | Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect ... | 31945665 |
| Cytochrome P450 1A2 | IC50 | = | 8568.1 | nM | 5.07 | Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect ... | 31945665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1B1 | 2 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Unchecked | 2 |
| 31945665 | 10.1016/j.ejmech.2019.112028 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine