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Compound Detail

CHEMBL493315

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Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)s2)cc1Nc1ncc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493315
Phase Preclinical
Structure Type MOL
InChI Key XSKZXGROFJZYER-VQHVLOKHSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.09
ALogP
8
HBA
4
HBD
116.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5O3S2
MW 477.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 8 meas. best 7.41
EC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.41 7.41 39.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.92 6.92 120.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.77 5.675 1700.0 2
K562
CHEMBL385
 IC50 5.66 5.66 2200.0 1
Histone deacetylase
CHEMBL2093865
 EC50 5.55 5.55 2800.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.21 5.21 6200.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.17 5.17 6700.0 1
HeLa
CHEMBL399
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 39.0 nM 7.41 Inhibition of human recombinant HDAC6 expressed in HEK293 cells 19301902
Histone deacetylase 1 IC50 = 120.0 nM 6.92 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 19301902
Tyrosine-protein kinase ABL1 IC50 = 1700.0 nM 5.77 Inhibition of c-Abl T315I mutant by liquid scintillation counting 19301902
K562 IC50 = 2200.0 nM 5.66 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
Tyrosine-protein kinase ABL1 IC50 = 2600.0 nM 5.58 Inhibition of wild-type c-Abl by liquid scintillation counting 19301902
Histone deacetylase EC50 = 2800.0 nM 5.55 Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone... 19301902
Platelet-derived growth factor receptor beta IC50 = 6200.0 nM 5.21 Inhibition of PDGFRbeta by liquid scintillation counting 19301902
Vascular endothelial growth factor receptor 2 IC50 = 6700.0 nM 5.17 Inhibition of VEGFR2 by liquid scintillation counting 19301902
HeLa IC50 = 7300.0 nM 5.14 Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... 19301902

Literature References

PubMed DOI Target Context # Activities
19301902 10.1021/jm800988r Tyrosine-protein kinase ABL1 2
19301902 10.1021/jm800988r Histone deacetylase 6 1
19301902 10.1021/jm800988r Histone deacetylase 1 1
19301902 10.1021/jm800988r K562 1
19301902 10.1021/jm800988r Histone deacetylase 1
19301902 10.1021/jm800988r HeLa 1
19301902 10.1021/jm800988r Platelet-derived growth factor receptor beta 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