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Compound Detail

CHEMBL3110023

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Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110023
Phase Preclinical
Structure Type MOL
InChI Key KKEQSTLHUXMHBH-JHJVBQTASA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
1.42
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.65
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 C14H15N3O2
MW 257.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.76

Activity Summary

IC50 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 5
CHEMBL2563
 IC50 6.82 6.82 150.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.34 6.34 460.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.27 6.04 540.0 3
Histone deacetylase 9
CHEMBL4145
 IC50 6.1 6.1 790.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.17 5.17 6700.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 5 IC50 = 150.0 nM 6.82 Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 7 IC50 = 460.0 nM 6.34 Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 540.0 nM 6.27 Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 540.0 nM 6.27 Inhibition Assay: 5 μl of each solution of 1:20 diluted compound from above is t... -
Histone deacetylase 9 IC50 = 790.0 nM 6.1 Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 2600.0 nM 5.58 Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... 24261862
Histone deacetylase 8 IC50 = 6700.0 nM 5.17 Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate... 24261862
Histone deacetylase 3 IC50 = 25000.0 nM 4.6 Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as subs... 24261862

Literature References

PubMed DOI Target Context # Activities
24261862 10.1021/jm4011884 Histone deacetylase 4 3
24261862 10.1021/jm4011884 Histone deacetylase 2 1
24261862 10.1021/jm4011884 Histone deacetylase 1 1
24261862 10.1021/jm4011884 Histone deacetylase 8 1
24261862 10.1021/jm4011884 Histone deacetylase 3 1
24261862 10.1021/jm4011884 Histone deacetylase 9 1
24261862 10.1021/jm4011884 Histone deacetylase 7 1
24261862 10.1021/jm4011884 Histone deacetylase 5 1

Data from ChEMBL 36 via Core Engine