Compound Detail
CHEMBL3394730
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Basic Information
| ChEMBL ID | CHEMBL3394730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGNOECVQVUFFHE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
3.20
ALogP
7
HBA
1
HBD
107.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human A2780 cells after 72 hrs by SRB method | 25556090 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... | 25556090 |
| Cytochrome P450 2C9 | IC50 | = | 70.0 | nM | 7.16 | Reversible inhibition of CYP2C9 in human liver microsomes | 25556090 |
| Cytochrome P450 2C19 | IC50 | = | 2900.0 | nM | 5.54 | Reversible inhibition of CYP2C19 in human liver microsomes | 25556090 |
| Cytochrome P450 3A4 | IC50 | = | 5700.0 | nM | 5.24 | Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as sub... | 25556090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Cytochrome P450 3A4 | 4 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | A2780 | 2 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | MDCK | 2 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Nicotinamide phosphoribosyltransferase | 1 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | No relevant target | 1 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Cytochrome P450 2D6 | 1 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Cytochrome P450 1A2 | 1 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Cytochrome P450 2C19 | 1 |
| 25556090 | 10.1016/j.bmcl.2014.12.026 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine