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Compound Detail

CHEMBL46942

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CN(C)c1ccc(C(=O)NCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46942
Phase Preclinical
Structure Type MOL
InChI Key RGWSSTALGUXZMU-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
1.55
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.39
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 C15H23N3O3
MW 293.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.85

Activity Summary

IC50 13 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.62 7.62 24.0 1
Histone deacetylase HD2
CHEMBL4919
 IC50 7.0 7.0 100.0 2
Histone deacetylase
CHEMBL2093865
 IC50 6.96 6.53 110.0 4
Histone deacetylase
CHEMBL2095943
 IC50 6.82 6.622 152.0 5
HeLa
CHEMBL399
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 24.0 nM 7.62 Inhibition of HDAC in Sprague-Dawley rat hepatocytes using Fluor de Lys as subst... 34826681
Histone deacetylase HD2 IC50 = 100.0 nM 7.0 Inhibitory concentration against maize Histone deacetylase 2 14613312
Histone deacetylase HD2 IC50 = 100.0 nM 7.0 Inhibition of maize Histone deacetylase 2 (HD-2) activity 10579829
Histone deacetylase IC50 = 110.0 nM 6.96 Inhibition of HDAC from human HeLa cells 18672316
Histone deacetylase IC50 = 152.0 nM 6.82 Inhibitory concentration against human histone deacetylase (HDAC) 14613312
Histone deacetylase IC50 = 152.0 nM 6.82 Inhibitory activity against histone deacetylase (HDAC) 12749885
Histone deacetylase IC50 = 153.0 nM 6.82 Inhibitory concentration against rat liver histone deacetylase (HDAC) with subst... 15456267
Histone deacetylase IC50 = 216.0 nM 6.67 Inhibitory concentration against rat liver histone deacetylase (HDAC) with subst... 15456267
Histone deacetylase IC50 = 244.0 nM 6.61 Inhibitory concentration against rat liver Histone deacetylase 14613312
Histone deacetylase IC50 = 244.0 nM 6.61 Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% 11831887
Histone deacetylase IC50 = 640.0 nM 6.19 Inhibitory concentration against rat liver histone deacetylase (HDAC) with subst... 15456267
Histone deacetylase IC50 = 1866.0 nM 5.73 Inhibitory concentration against human histone deacetylase (HDAC) from HeLa cell... 15456267
HeLa IC50 = 4100.0 nM 5.39 Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay 18672316

Literature References

PubMed DOI Target Context # Activities
15456267 10.1021/jm0497592 Histone deacetylase 4
14613312 10.1021/jm0303094 Histone deacetylase 2
11831887 10.1021/jm015568c Histone deacetylase 2
14613312 10.1021/jm0303094 Histone deacetylase HD2 1
10579829 10.1021/jm991091h Histone deacetylase HD2 1
- 10.1016/S0960-894X(97)00284-9 Histone deacetylase HD2 1
12749885 10.1016/s0960-894x(03)00284-1 Histone deacetylase 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 1
18672316 10.1016/j.ejmech.2008.06.020 HeLa 1
34826681 10.1016/j.bmc.2021.116510 Unchecked 1

Data from ChEMBL 36 via Core Engine