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Compound Detail

CHEMBL5396951

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O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3O)c(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396951
Phase Preclinical
Structure Type MOL
InChI Key NMIAETUCWFKGKM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
2.28
ALogP
7
HBA
3
HBD
113.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O5
MW 431.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.22 8.22 6.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.4 6.4 400.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.05 5.05 8830.0 2
NIH3T3
CHEMBL614822
 IC50 5.0 5.0 9950.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.78 4.78 16700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 6.0 nM 8.22 Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 6 IC50 = 6.0 nM 8.22 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 8 IC50 = 400.0 nM 6.4 Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 8 IC50 = 400.0 nM 6.4 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 1 IC50 = 8830.0 nM 5.05 Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 1 IC50 = 8830.0 nM 5.05 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
NIH3T3 IC50 = 9950.0 nM 5.0 Antiproliferative activity against mouse NIH3T3 cells assessed as reduction in c... 37463500
Histone deacetylase 11 IC50 = 16700.0 nM 4.78 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -

Literature References

PubMed DOI Target Context # Activities
37463500 10.1021/acs.jmedchem.3c00644 NIH3T3 3
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 1 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 6 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine