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Compound Detail

CHEMBL475051

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O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475051
Phase Preclinical
Structure Type MOL
InChI Key CJXZQDNBKDLDLD-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.32
ALogP
7
HBA
4
HBD
116.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N5O3S
MW 431.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 7.04
EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.04 7.04 91.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.68 6.68 210.0 1
K562
CHEMBL385
 IC50 5.35 5.35 4450.0 1
Histone deacetylase
CHEMBL2093865
 EC50 5.11 5.11 7800.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 4.77 4.745 17000.0 2
HeLa
CHEMBL399
 IC50 4.69 4.69 20300.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.4 4.4 40000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 91.0 nM 7.04 Inhibition of human recombinant HDAC6 expressed in HEK293 cells 19301902
Histone deacetylase 1 IC50 = 210.0 nM 6.68 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 19301902
K562 IC50 = 4450.0 nM 5.35 Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability... 19301902
Histone deacetylase EC50 = 7800.0 nM 5.11 Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone... 19301902
Tyrosine-protein kinase ABL1 IC50 = 17000.0 nM 4.77 Inhibition of wild-type c-Abl by liquid scintillation counting 19301902
Tyrosine-protein kinase ABL1 IC50 = 19000.0 nM 4.72 Inhibition of c-Abl T315I mutant by liquid scintillation counting 19301902
HeLa IC50 = 20300.0 nM 4.69 Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability... 19301902
Platelet-derived growth factor receptor beta IC50 = 40000.0 nM 4.4 Inhibition of PDGFRbeta by liquid scintillation counting 19301902
Vascular endothelial growth factor receptor 2 IC50 = 43000.0 nM 4.37 Inhibition of VEGFR2 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 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