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Compound Detail

CHEMBL5401106

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O=C(/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401106
Phase Preclinical
Structure Type MOL
InChI Key PRWNDWJOZUOTNQ-MDZDMXLPSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.93
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O3
MW 347.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.95 6.95 112.0 1
K562
CHEMBL385
 IC50 6.89 6.89 130.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.78 6.78 168.0 1
HCT-116
CHEMBL394
 IC50 6.68 6.68 210.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.42 6.42 376.0 1
A549
CHEMBL392
 IC50 6.22 6.22 600.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.0 6.0 1010.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 112.0 nM 6.95 Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... 36549114
K562 IC50 = 130.0 nM 6.89 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 3 IC50 = 168.0 nM 6.78 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
HCT-116 IC50 = 210.0 nM 6.68 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
Histone deacetylase 1 IC50 = 376.0 nM 6.42 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
A549 IC50 = 600.0 nM 6.22 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 8 IC50 = 1010.0 nM 6.0 Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... 36549114
Histone deacetylase 4 IC50 = 17600.0 nM 4.75 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