Compound Detail
CHEMBL1630112
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Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
Basic Information
| ChEMBL ID | CHEMBL1630112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVVASLWKXTZLJN-UHFFFAOYSA-N |
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
596.1
MW (Da)
8.31
ALogP
7
HBA
3
HBD
102.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| CAL-27 CHEMBL1075408 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21080629 | 10.1021/jm100665z | Histone deacetylase | 2 |
| 21080629 | 10.1021/jm100665z | Unchecked | 2 |
| 21080629 | 10.1021/jm100665z | Insulin receptor | 1 |
| 21080629 | 10.1021/jm100665z | SK-OV-3 | 1 |
| 21080629 | 10.1021/jm100665z | SK-BR-3 | 1 |
| 21080629 | 10.1021/jm100665z | CAL-27 | 1 |
| 21080629 | 10.1021/jm100665z | A-431 | 1 |
| 21080629 | 10.1021/jm100665z | HeLa | 1 |
| 21080629 | 10.1021/jm100665z | A549 | 1 |
| 21080629 | 10.1021/jm100665z | Serine/threonine-protein kinase PLK1 | 1 |
| 21080629 | 10.1021/jm100665z | Cyclin-dependent kinase 2 | 1 |
| 21080629 | 10.1021/jm100665z | Tyrosine-protein kinase ABL1 | 1 |
| 21080629 | 10.1021/jm100665z | Histone deacetylase 1 | 1 |
| 21080629 | 10.1021/jm100665z | Platelet-derived growth factor receptor beta | 1 |
| 21080629 | 10.1021/jm100665z | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 21080629 | 10.1021/jm100665z | Epidermal growth factor receptor | 1 |
| 21080629 | 10.1021/jm100665z | Histone deacetylase 8 | 1 |
| 21080629 | 10.1021/jm100665z | Histone deacetylase 3 | 1 |
| 21080629 | 10.1021/jm100665z | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine