Compound Detail
CHEMBL4160462
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COc1ccc2[nH]cc(/C=N/NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2c1
Basic Information
| ChEMBL ID | CHEMBL4160462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXXXCTGCJVMYQV-AMVVHIIESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
484.9
MW (Da)
5.17
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human BT474 cells assessed as reduction in cell survival af... | 28494255 |
| MDA-MB-231 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell surviv... | 28494255 |
| Jurkat | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human Jurkat cells assessed as reduction in cell survival a... | 28494255 |
| MCF7 | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human MCF7 cells assessed as reduction in cell survival aft... | 28494255 |
| HCT-116 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human HCT116 cells assessed as reduction in cell survival a... | 28494255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28494255 | 10.1016/j.ejmech.2017.04.078 | Jurkat | 4 |
| 28494255 | 10.1016/j.ejmech.2017.04.078 | BT-474 | 3 |
| 28494255 | 10.1016/j.ejmech.2017.04.078 | MCF7 | 3 |
| 28494255 | 10.1016/j.ejmech.2017.04.078 | MDA-MB-231 | 3 |
| 28494255 | 10.1016/j.ejmech.2017.04.078 | HCT-116 | 3 |
| 28494255 | 10.1016/j.ejmech.2017.04.078 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine