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Compound Detail

CHEMBL143047

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

Basic Information

ChEMBL ID CHEMBL143047
Phase Preclinical
Structure Type MOL
InChI Key NMUMGBKBHOJAQD-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.33
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N3O3
MW 321.42
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 9 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.84 6.25 145.0 2
Histone deacetylase
CHEMBL2095943
 IC50 6.84 6.59 145.0 4
Histone deacetylase HD2
CHEMBL4919
 IC50 6.52 6.52 300.0 2
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 145.0 nM 6.84 Inhibitory concentration against rat liver Histone deacetylase 14613312
Histone deacetylase IC50 = 145.0 nM 6.84 Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% 11831887
Histone deacetylase IC50 = 241.0 nM 6.62 Inhibitory activity against rat liver Histone deacetylase with substrate 5b 15456267
Histone deacetylase IC50 = 256.0 nM 6.59 Inhibitory activity against rat liver Histone deacetylase with substrate 3a 15456267
Histone deacetylase HD2 IC50 = 300.0 nM 6.52 Inhibitory concentration against maize Histone deacetylase 2 14613312
Histone deacetylase HD2 IC50 = 300.0 nM 6.52 Inhibition of maize Histone deacetylase 2 (HD-2) activity 10579829
Histone deacetylase IC50 = 488.0 nM 6.31 Inhibitory activity against rat liver Histone deacetylase with substrate 3b 15456267
HCT-116 IC50 = 500.0 nM 6.3 Concentration required to inhibit the HCT116 cell growth by 50%. 11831887
Histone deacetylase IC50 = 2180.0 nM 5.66 Concentration required to inhibit the partially purified HDAC enzyme by 50% obta... 11831887

Literature References

PubMed DOI Target Context # Activities
11831887 10.1021/jm015568c Histone deacetylase 3
15456267 10.1021/jm0497592 Histone deacetylase 3
14613312 10.1021/jm0303094 Histone deacetylase HD2 1
14613312 10.1021/jm0303094 Histone deacetylase 1
10579829 10.1021/jm991091h Histone deacetylase HD2 1
11831887 10.1021/jm015568c HCT-116 1
15456267 10.1021/jm0497592 Unchecked 1

Data from ChEMBL 36 via Core Engine