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Compound Detail

CHEMBL5411948

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O=C(NO)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411948
Phase Preclinical
Structure Type MOL
InChI Key LFAILFCZRLHSBV-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.17
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3
MW 361.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.8 7.8 16.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.82 6.82 153.0 1
K562
CHEMBL385
 IC50 6.31 6.31 490.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.11 6.11 783.0 1
HCT-116
CHEMBL394
 IC50 5.98 5.98 1050.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.96 5.96 1090.0 1
A549
CHEMBL392
 IC50 5.58 5.58 2660.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.41 4.41 39200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 16.0 nM 7.8 Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 3 IC50 = 153.0 nM 6.82 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
K562 IC50 = 490.0 nM 6.31 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 1 IC50 = 783.0 nM 6.11 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
HCT-116 IC50 = 1050.0 nM 5.98 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
Histone deacetylase 8 IC50 = 1090.0 nM 5.96 Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38... 36549114
A549 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 4 IC50 = 39200.0 nM 4.41 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