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Compound Detail

CHEMBL3958365

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Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958365
Phase Preclinical
Structure Type MOL
InChI Key BEFOBMGNAJJGSD-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.65
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN3O2
MW 357.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 6 meas. best 7.78
Ki 2 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.78 7.015 16.8 2
Histone deacetylase 3
CHEMBL1829
 Ki 6.71 6.71 196.0 1
Histone deacetylase 1
CHEMBL325
 Ki 6.2 6.2 630.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.1 6.1 800.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.09 5.09 8200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 16.8 nM 7.78 Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate measured a... 37651268
Histone deacetylase 3 Ki = 196.0 nM 6.71 Binding affinity to human HDAC3 using Acetyl-Lys(Ac)-AMC as substrate assessed a... 37651268
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 560.0 nM 6.25 Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate preincubat... 37651268
Histone deacetylase 1 Ki = 630.0 nM 6.2 Binding affinity to human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate assessed a... 37651268
Histone deacetylase 3 IC50 = 800.0 nM 6.1 HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using ... -
Histone deacetylase 3 IC50 = 800.0 nM 6.1 Inhibition Assay: HDAC inhibition assays can be performed, e.g., in a cell, in a... -
Histone deacetylase 1 IC50 = 8200.0 nM 5.09 HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using ... -
Histone deacetylase 1 IC50 = 8200.0 nM 5.09 Inhibition Assay: HDAC inhibition assays can be performed, e.g., in a cell, in a... -

Literature References

PubMed DOI Target Context # Activities
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3 5
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 2
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 1 1
37651268 10.1021/acs.jmedchem.3c01160 Unchecked 1

Data from ChEMBL 36 via Core Engine