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Compound Detail

CHEMBL474015

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Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474015
Phase Preclinical
Structure Type MOL
InChI Key DOTPRVGBFHKZSA-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
6.04
ALogP
7
HBA
4
HBD
122.0
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 C28H22N6O2S
MW 506.59
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.41

Activity Summary

IC50 7 meas. best 6.64
EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.64 6.64 230.0 1
K562
CHEMBL385
 IC50 6.05 6.05 890.0 1
Histone deacetylase
CHEMBL2093865
 EC50 5.94 5.94 1150.0 1
HeLa
CHEMBL399
 IC50 5.46 5.46 3450.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 4.7 4.555 20000.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.62 4.62 24000.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 230.0 nM 6.64 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 19301902
K562 IC50 = 890.0 nM 6.05 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
Histone deacetylase EC50 = 1150.0 nM 5.94 Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone... 19301902
HeLa IC50 = 3450.0 nM 5.46 Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... 19301902
Tyrosine-protein kinase ABL1 IC50 = 20000.0 nM 4.7 Inhibition of c-Abl T315I mutant by liquid scintillation counting 19301902
Vascular endothelial growth factor receptor 2 IC50 = 24000.0 nM 4.62 Inhibition of VEGFR2 by liquid scintillation counting 19301902
Tyrosine-protein kinase ABL1 IC50 = 39000.0 nM 4.41 Inhibition of wild-type c-Abl by liquid scintillation counting 19301902
Platelet-derived growth factor receptor beta IC50 = 71000.0 nM 4.15 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 Histone deacetylase 1
19301902 10.1021/jm800988r HeLa 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