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Compound Detail

CHEMBL3655915

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CC(Nc1ncc(C(=O)NO)cn1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655915
Phase Preclinical
Structure Type MOL
InChI Key GISXYSUVYKFPRD-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.77
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O2
MW 258.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.7 8.7 2.0 4
Histone deacetylase 1
CHEMBL325
 IC50 7.33 7.27 47.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.1 7.09 79.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 7.07 7.035 85.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 1 IC50 = 47.0 nM 7.33 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 1 IC50 = 61.0 nM 7.21 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 2 IC50 = 79.0 nM 7.1 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 2 IC50 = 83.0 nM 7.08 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 3 IC50 = 85.0 nM 7.07 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -
Histone deacetylase 3 IC50 = 100.0 nM 7.0 Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co... -

Data from ChEMBL 36 via Core Engine