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Compound Detail

CHEMBL152133

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CN(C)c1ccc(C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152133
Phase Preclinical
Structure Type MOL
InChI Key WWMASNYTEATYTC-KPKJPENVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.20
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3
MW 339.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 6.8 6.8 160.0 2
Histone deacetylase
CHEMBL2093865
 IC50 6.76 6.76 172.0 2
A549
CHEMBL392
 IC50 6.32 6.32 480.0 2
MKN-45
CHEMBL614354
 IC50 6.08 6.08 830.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 160.0 nM 6.8 Compound was tested for antiproliferative activity against human SK-BR-3 cancer ... 14667227
SK-BR-3 IC50 = 160.0 nM 6.8 Antiproliferative activity against human SKBR3 cells 18247554
Histone deacetylase IC50 = 172.02 nM 6.76 Inhibitory activity against Histone deacetylase (HDAC) from SNU-16 (human gastri... 14667227
Histone deacetylase IC50 = 172.0 nM 6.76 Inhibition of HDAC from human SNU16 cells 18247554
A549 IC50 = 480.0 nM 6.32 Compound was tested for antiproliferative activity against human A549 cancer cel... 14667227
A549 IC50 = 480.0 nM 6.32 Antiproliferative activity against human A549 cells 18247554
MKN-45 IC50 = 830.0 nM 6.08 Compound was tested for antiproliferative activity against human MKN45 cancer ce... 14667227
MKN-45 IC50 = 830.0 nM 6.08 Antiproliferative activity against human MKN45 cells 18247554

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Histone deacetylase 9 1
18247554 10.1021/jm7011408 Histone deacetylase 6 1
18247554 10.1021/jm7011408 Histone deacetylase 5 1
18247554 10.1021/jm7011408 Histone deacetylase 2 1
18247554 10.1021/jm7011408 Histone deacetylase 1 1
18247554 10.1021/jm7011408 Histone deacetylase 3 1
18247554 10.1021/jm7011408 Histone deacetylase 7 1
18247554 10.1021/jm7011408 Histone deacetylase 4 1
18247554 10.1021/jm7011408 Histone deacetylase 8 1
14667227 10.1021/jm030377q A549 1
18247554 10.1021/jm7011408 Histone deacetylase 1
18247554 10.1021/jm7011408 MKN-45 1
18247554 10.1021/jm7011408 SK-BR-3 1
18247554 10.1021/jm7011408 A549 1
14667227 10.1021/jm030377q Histone deacetylase 1
14667227 10.1021/jm030377q MKN-45 1
14667227 10.1021/jm030377q SK-BR-3 1

Data from ChEMBL 36 via Core Engine