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Compound Detail

CHEMBL3970532

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Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970532
Phase Preclinical
Structure Type MOL
InChI Key VOPDXHFYDJAYNS-UHFFFAOYSA-N
5
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.51
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.51
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 C20H25N3O2
MW 339.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

IC50 16 meas. best 9.0
Ki 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 9.0 7.8333 1.0 3
Histone deacetylase 3
CHEMBL1829
 Ki 8.3 8.3 5.0 2
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 Ki 8.3 8.3 5.0 1
Histone deacetylase 1
CHEMBL325
 Ki 7.5 7.5 32.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 7.22 6.87 60.0 4
Histone deacetylase 1
CHEMBL325
 IC50 7.22 6.324 60.0 5
Histone deacetylase 2
CHEMBL1937
 IC50 5.89 5.7633 1280.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 4.97 4.97 10700.0 1

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 = 1.0 nM 9.0 Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate measured a... 37651268
Histone deacetylase 3 Ki = 5.0 nM 8.3 Binding affinity to human HDAC3 using Acetyl-Lys(Ac)-AMC as substrate assessed a... 37651268
Histone deacetylase 3 Ki = 5.0 nM 8.3 Binding affinity to human recombinant HDAC3 assessed as inhibition constant 32163814
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 5.0 nM 8.3 Inhibition of recombinant HDAC3 (unknown origin)/NCOR2 (unknown origin) using ac... 31762274
Histone deacetylase 1 Ki = 32.0 nM 7.5 Binding affinity to human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate assessed a... 37651268
Histone deacetylase 1 Ki = 32.0 nM 7.5 Inhibition of recombinant HDAC1 (unknown origin) using acetyl-Lys(Ac)-AMC as sub... 31762274
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 50.0 nM 7.3 Inhibition of human HDAC3/NCOR2 using Acetyl-Lys(Ac)-AMC as substrate preincubat... 37651268
Histone deacetylase 1 IC50 = 60.0 nM 7.22 Inhibition of human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate preincubated for... 37651268
Histone deacetylase 3 IC50 = 60.0 nM 7.22 Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells ... 32163814
Histone deacetylase 3 IC50 = 60.0 nM 7.22 Inhibition of HDAC3 (unknown origin) 30179749
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 63.0 nM 7.2 Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagge... 28771357
Histone deacetylase 1 IC50 = 230.0 nM 6.64 Inhibition of human HDAC1 using Acetyl-Lys(Ac)-AMC as substrate measured after 1... 37651268
Histone deacetylase 3 IC50 = 300.0 nM 6.52 HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using ... -
Histone deacetylase 1 IC50 = 300.0 nM 6.52 Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in ba... 28771357
Histone deacetylase 3 IC50 = 300.0 nM 6.52 Inhibition Assay: HDAC inhibition assays can be performed, e.g., in a cell, in a... -
Histone deacetylase 2 IC50 = 1280.0 nM 5.89 Inhibition of human full length C-terminal FLAG-tagged HDAC2 expressed in baculo... 28771357
Histone deacetylase 2 IC50 = 1980.0 nM 5.7 HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using ... -
Histone deacetylase 2 IC50 = 1980.0 nM 5.7 Inhibition Assay: HDAC inhibition assays can be performed, e.g., in a cell, in a... -
Histone deacetylase 1 IC50 = 2400.0 nM 5.62 HDAC enzyme inhibitionAssay: HDAC enzyme inhibition assays were performed using ... -
Histone deacetylase 1 IC50 = 2400.0 nM 5.62 Inhibition Assay: HDAC inhibition assays can be performed, e.g., in a cell, in a... -

Literature References

PubMed DOI Target Context # Activities
28218840 10.1021/acs.jmedchem.6b01507 Mus musculus 8
28218840 10.1021/acs.jmedchem.6b01507 Leukotriene A-4 hydrolase 8
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 1 6
- 10.6019/CHEMBL5724709 Fibroblast 4
- 10.6019/CHEMBL5724709 HEK-293T 4
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5724709 U2OS 4
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 3 2
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 2
- 10.6019/CHEMBL5724796 Aurora kinase A 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 2
37651268 10.1021/acs.jmedchem.3c01160 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 2
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 2
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 2

Data from ChEMBL 36 via Core Engine