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Compound Detail

CHEMBL4447715

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O=C(NO)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447715
Phase Preclinical
Structure Type MOL
InChI Key ARSRPMMXCDOZIA-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

339.2
MW (Da)
3.04
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12Cl2N2O3
MW 339.18
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.35

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 8.125 2.0 2
Histone deacetylase 1
CHEMBL325
 IC50 7.47 7.085 34.0 2
Histone deacetylase 7
CHEMBL2716
 IC50 6.3 6.3 500.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.04 6.04 920.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.98 5.98 1050.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.51 5.51 3120.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.51 5.51 3070.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.45 5.45 3530.0 1

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 Inhibition of recombinant human HDAC6 expressed in HEK293T/17 cells using Ac-GAK... 31414801
Histone deacetylase 6 IC50 = 28.0 nM 7.55 Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues)... 31414801
Histone deacetylase 1 IC50 = 34.0 nM 7.47 Inhibition of recombinant human HDAC1 expressed in HEK293T/17 cells using Ac-GAK... 31414801
Histone deacetylase 1 IC50 = 200.0 nM 6.7 Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 ... 31414801
Histone deacetylase 7 IC50 = 500.0 nM 6.3 Inhibition of recombinant human HDAC7 expressed in HEK293T/17 cells using Boc-Ly... 31414801
Histone deacetylase 8 IC50 = 920.0 nM 6.04 Inhibition of recombinant human HDAC8 expressed in HEK293T/17 cells using Boc-Ly... 31414801
Histone deacetylase 11 IC50 = 1050.0 nM 5.98 Inhibition of recombinant human HDAC11 expressed in HEK293T/17 cells using Boc-L... 31414801
Histone deacetylase 5 IC50 = 3120.0 nM 5.51 Inhibition of recombinant human HDAC5 expressed in HEK293T/17 cells using Boc-Ly... 31414801
Histone deacetylase 9 IC50 = 3070.0 nM 5.51 Inhibition of recombinant human HDAC9 expressed in HEK293T/17 cells using Boc-Ly... 31414801
Histone deacetylase 4 IC50 = 3530.0 nM 5.45 Inhibition of recombinant human HDAC4 expressed in HEK293T/17 cells using Boc-Ly... 31414801

Literature References

PubMed DOI Target Context # Activities
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 8
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 1 2
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 6 2
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 4 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 5 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 7 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 8 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 9 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine