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Compound Detail

CHEMBL5438457

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O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438457
Phase Preclinical
Structure Type MOL
InChI Key OWMZGLVMABQUAQ-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

345.7
MW (Da)
1.51
ALogP
5
HBA
3
HBD
104.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN3O4
MW 345.74
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.0 8.0 10.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.86 6.86 137.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.74 6.74 183.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.72 6.72 190.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 6.68 6.68 211.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.52 6.52 302.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.42 6.42 378.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 6.37 6.37 431.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.29 6.29 516.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.09 6.09 812.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8820.0 1
NIH3T3
CHEMBL614822
 IC50 4.73 4.73 18550.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.1 mL.min-1.kg-1 Homo sapiens
T1/2 3.107 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 10.0 nM 8.0 Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 8 IC50 = 137.0 nM 6.86 Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 7 IC50 = 183.0 nM 6.74 Inhibition of human HDAC7 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 1 IC50 = 190.0 nM 6.72 Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 5 IC50 = 211.0 nM 6.68 Inhibition of human HDAC5 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 3 IC50 = 302.0 nM 6.52 Inhibition of human HDAC3 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 2 IC50 = 378.0 nM 6.42 Inhibition of human HDAC2 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 9 IC50 = 431.0 nM 6.37 Inhibition of human HDAC9 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 4 IC50 = 516.0 nM 6.29 Inhibition of human HDAC4 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 11 IC50 = 812.0 nM 6.09 Inhibition of human HDAC11 expressed in baculovirus expression system in Sf9 cel... 37463500
Unchecked IC50 = 8820.0 nM 5.05 Antiproliferative activity against human Pulmonary fibroblast cells assessed as ... 37463500
NIH3T3 IC50 = 18550.0 nM 4.73 Antiproliferative activity against mouse NIH3T3 cells assessed as reduction in c... 37463500

Literature References

PubMed DOI Target Context # Activities
37463500 10.1021/acs.jmedchem.3c00644 Unchecked 14
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 6 9
37463500 10.1021/acs.jmedchem.3c00644 NIH3T3 5
37463500 10.1021/acs.jmedchem.3c00644 ADMET 5
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 8 3
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 1 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 2 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 3 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 4 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 5 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 7 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 9 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine