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Compound Detail

CHEMBL474046

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Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474046
Phase Preclinical
Structure Type MOL
InChI Key NSNLRAKUIBYWMK-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
5.74
ALogP
8
HBA
4
HBD
134.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N7O2S
MW 521.61
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.69

Activity Summary

IC50 7 meas. best 6.51
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.51 6.51 310.0 1
K562
CHEMBL385
 IC50 6.16 6.16 690.0 1
HeLa
CHEMBL399
 IC50 5.6 5.6 2500.0 1
Histone deacetylase
CHEMBL2093865
 EC50 5.52 5.52 3000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.05 5.05 9000.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 4.92 4.69 12000.0 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 310.0 nM 6.51 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 19301902
K562 IC50 = 690.0 nM 6.16 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
HeLa IC50 = 2500.0 nM 5.6 Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... 19301902
Histone deacetylase EC50 = 3000.0 nM 5.52 Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone... 19301902
Vascular endothelial growth factor receptor 2 IC50 = 9000.0 nM 5.05 Inhibition of VEGFR2 by liquid scintillation counting 19301902
Tyrosine-protein kinase ABL1 IC50 = 12000.0 nM 4.92 Inhibition of c-Abl T315I mutant by liquid scintillation counting 19301902
Tyrosine-protein kinase ABL1 IC50 = 35000.0 nM 4.46 Inhibition of wild-type c-Abl by liquid scintillation counting 19301902
Platelet-derived growth factor receptor beta IC50 = 47000.0 nM 4.33 Inhibition of PDGFRbeta by liquid scintillation counting 19301902

Literature References

PubMed DOI Target Context # Activities
19301902 10.1021/jm800988r Tyrosine-protein kinase ABL1 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 1
19301902 10.1021/jm800988r Histone deacetylase 6 1
19301902 10.1021/jm800988r Vascular endothelial growth factor receptor 2 1
19301902 10.1021/jm800988r Platelet-derived growth factor receptor beta 1
19301902 10.1021/jm800988r Unchecked 1

Data from ChEMBL 36 via Core Engine