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Compound Detail

CHEMBL277805

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Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277805
Phase Preclinical
Structure Type MOL
InChI Key ZAIULUYKQLVQFH-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.80
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 C19H23N3O2
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.16 7.16 69.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 7.16 7.16 69.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.7 6.7 199.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.8 5.8 1590.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.3 5.3 5000.0 2
Histone deacetylase
CHEMBL2093865
 IC50 4.11 4.11 78000.0 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 = 69.0 nM 7.16 Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagge... 28771357
Histone deacetylase 3 IC50 = 69.0 nM 7.16 Inhibition of HDAC3 (unknown origin) 30735902
Histone deacetylase 1 IC50 = 199.0 nM 6.7 Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in ba... 28771357
Histone deacetylase 1 IC50 = 199.0 nM 6.7 Inhibition of HDAC1 (unknown origin) 30735902
Histone deacetylase 2 IC50 = 1590.0 nM 5.8 Inhibition of human full length C-terminal FLAG-tagged HDAC2 expressed in baculo... 28771357
Histone deacetylase 2 IC50 = 1590.0 nM 5.8 Inhibition of HDAC2 (unknown origin) 30735902
Histone deacetylase 8 IC50 = 5000.0 nM 5.3 Inhibition of HDAC8 (unknown origin) preincubated for 2 hrs followed by Fluor-de... 28771357
Histone deacetylase 8 IC50 = 5000.0 nM 5.3 Inhibition of HDAC8 (unknown origin) 30735902
Histone deacetylase IC50 = 78000.0 nM 4.11 Inhibition of HDAC in human HeLa cell extract by fluorescence plate reader assay 16921367

Literature References

PubMed DOI Target Context # Activities
16921367 10.1038/nchembio815 Lymphocyte 8
16921367 10.1038/nchembio815 Histone deacetylase 7
18381238 10.1016/j.bmcl.2008.03.055 U-937 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
16921367 10.1038/nchembio815 GM15850 2
16921367 10.1038/nchembio815 ADMET 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30735902 10.1016/j.ejmech.2019.01.077 Histone deacetylase 4 1
30735902 10.1016/j.ejmech.2019.01.077 Histone deacetylase 5 1
30735902 10.1016/j.ejmech.2019.01.077 Histone deacetylase 8 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 2 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 4 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 8 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 1 1
18381238 10.1016/j.bmcl.2008.03.055 Histone deacetylase 1 1
28771357 10.1021/acs.jmedchem.7b00115 Histone deacetylase 7 1
28771357 10.1021/acs.jmedchem.7b00115 Unchecked 1

Data from ChEMBL 36 via Core Engine