Compound Detail
CHEMBL473826
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)cn3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL473826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNLVVTGACFLHMS-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
5.37
ALogP
7
HBA
4
HBD
134.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.15 | 5.15 | 7130.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.11 | 5.06 | 7800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of human recombinant HDAC1 expressed in HEK293 cells | 19301902 |
| Platelet-derived growth factor receptor beta | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of PDGFRbeta by liquid scintillation counting | 19301902 |
| K562 | IC50 | = | 1280.0 | nM | 5.89 | Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... | 19301902 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of VEGFR2 by liquid scintillation counting | 19301902 |
| HeLa | IC50 | = | 7130.0 | nM | 5.15 | Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... | 19301902 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of wild-type c-Abl by liquid scintillation counting | 19301902 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of c-Abl T315I mutant by liquid scintillation counting | 19301902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19301902 | 10.1021/jm800988r | Platelet-derived growth factor receptor beta | 3 |
| 19301902 | 10.1021/jm800988r | Tyrosine-protein kinase ABL1 | 2 |
| 19301902 | 10.1021/jm800988r | Bcr/Abl fusion protein | 2 |
| 19301902 | 10.1021/jm800988r | Histone deacetylase 1 | 1 |
| 19301902 | 10.1021/jm800988r | K562 | 1 |
| 19301902 | 10.1021/jm800988r | HeLa | 1 |
| 19301902 | 10.1021/jm800988r | Histone deacetylase 6 | 1 |
| 19301902 | 10.1021/jm800988r | Histone deacetylase | 1 |
| 19301902 | 10.1021/jm800988r | Vascular endothelial growth factor receptor 2 | 1 |
| 19301902 | 10.1021/jm800988r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine