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Compound Detail

CHEMBL4066920

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CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066920
Phase Preclinical
Structure Type MOL
InChI Key LYCCCRFBRDLGGA-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.87
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O2
MW 323.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.31

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.4 8.35 4.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 7.66 7.23 21.7 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.4 6.4 398.1 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.2 6.2 631.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.0 5.575 1000.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.2 5.055 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 3.981 nM 8.4 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Polyamine deacetylase HDAC10 IC50 = 5.012 nM 8.3 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Histone deacetylase 6 IC50 = 21.7 nM 7.66 Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expresse... 28038324
Histone deacetylase 6 IC50 = 158.49 nM 6.8 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Histone deacetylase 8 IC50 = 398.11 nM 6.4 Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse... 30964290
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 630.96 nM 6.2 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 30964290
Histone deacetylase 1 IC50 = 1000.0 nM 6.0 Inhibition of recombinant full-length C-terminal FLAG-fused/His-tagged human HDA... 30964290
Histone deacetylase 2 IC50 = 6309.57 nM 5.2 Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expresse... 30964290
Histone deacetylase 1 IC50 = 7130.0 nM 5.15 Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 exp... 28038324
Histone deacetylase 2 IC50 = 12200.0 nM 4.91 Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expresse... 28038324

Literature References

PubMed DOI Target Context # Activities
28038324 10.1016/j.ejmech.2016.12.039 Unchecked 2
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 2
28038324 10.1016/j.ejmech.2016.12.039 HCT-116 1
28038324 10.1016/j.ejmech.2016.12.039 PC-3 1
28038324 10.1016/j.ejmech.2016.12.039 A549 1
28038324 10.1016/j.ejmech.2016.12.039 Histone deacetylase 1 1
28038324 10.1016/j.ejmech.2016.12.039 Histone deacetylase 2 1
28038324 10.1016/j.ejmech.2016.12.039 Histone deacetylase 6 1
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