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Compound Detail

CHEMBL3971436

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Cc1c(C)n(Cc2ccc(C(=O)NO)cc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971436
Phase Preclinical
Structure Type MOL
InChI Key GQPCGGQDQRAYCE-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
3.43
ALogP
3
HBA
2
HBD
54.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O2
MW 294.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.39 7.945 4.1 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.5 6.35 316.2 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.8 5.8 1584.9 1
Histone deacetylase 1
CHEMBL325
 IC50 5.6 5.255 2511.9 2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.5 5.5 3162.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 4.08 nM 8.39 HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... -
Histone deacetylase 6 IC50 = 31.62 nM 7.5 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Polyamine deacetylase HDAC10 IC50 = 316.23 nM 6.5 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Polyamine deacetylase HDAC10 IC50 = 630.96 nM 6.2 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Histone deacetylase 8 IC50 = 1584.89 nM 5.8 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 30964290
Histone deacetylase 1 IC50 = 2511.89 nM 5.6 Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA... 30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 3162.28 nM 5.5 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30964290
Histone deacetylase 1 IC50 = 12200.0 nM 4.91 HDAC Activity Assay: HDAC assay is performed using fluorescently-labeled acetyla... -
Histone deacetylase 2 IC50 = 12589.25 nM 4.9 Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse... 30964290

Literature References

PubMed DOI Target Context # Activities
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 2
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 6 1
30964290 10.1021/acs.jmedchem.8b01936 Unchecked 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 1 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 2 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine