Compound Detail
CHEMBL4749570
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COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
Basic Information
| ChEMBL ID | CHEMBL4749570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCEJZZQEYHWWEA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
729.7
MW (Da)
4.38
ALogP
13
HBA
1
HBD
181.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.62 | 7.31 | 24.2 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.04 | 5.04 | 9026.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 24.2 | nM | 7.62 | Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells ove... | 31945665 |
| Cytochrome P450 1B1 | IC50 | = | 101.2 | nM | 7.0 | Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect ... | 31945665 |
| Cytochrome P450 1A2 | IC50 | = | 9026.7 | nM | 5.04 | 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