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Compound Detail

CHEMBL5400896

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CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400896
Phase Preclinical
Structure Type MOL
InChI Key JGIUFXLFKQTSTL-ZHACJKMWSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.98
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

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 -0.92

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.0 8.0 10.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.55 7.55 28.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.09 7.09 81.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.78 6.78 168.0 1
K562
CHEMBL385
 IC50 6.75 6.75 180.0 1
HCT-116
CHEMBL394
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.23 6.23 590.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 10.0 nM 8.0 Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 3 IC50 = 28.0 nM 7.55 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 1 IC50 = 81.0 nM 7.09 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 8 IC50 = 168.0 nM 6.78 Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... 36549114
K562 IC50 = 180.0 nM 6.75 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
HCT-116 IC50 = 260.0 nM 6.58 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
A549 IC50 = 590.0 nM 6.23 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 4 IC50 = 16000.0 nM 4.8 Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifl... 36549114

Literature References

PubMed DOI Target Context # Activities
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 1 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 3 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 4 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 6 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 8 1
36549114 10.1016/j.ejmech.2022.115022 HCT-116 1
36549114 10.1016/j.ejmech.2022.115022 A549 1
36549114 10.1016/j.ejmech.2022.115022 K562 1

Data from ChEMBL 36 via Core Engine