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Compound Detail

CHEMBL5409567

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Nc1ccccc1NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409567
Phase Preclinical
Structure Type MOL
InChI Key FUOLFAHJLGZFME-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.88
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O2
MW 436.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.5 6.5 320.0 1
HCT-116
CHEMBL394
 IC50 6.5 6.5 320.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.5 6.5 320.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.45 6.45 353.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.37 6.37 431.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.29 6.29 515.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1510.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.07 4.07 85400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 320.0 nM 6.5 Inhibition of human recombinant HDAC10 using fluorogenic p53 (379-382 residues) ... 36549114
HCT-116 IC50 = 320.0 nM 6.5 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36549114
K562 IC50 = 320.0 nM 6.5 Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 1 IC50 = 353.0 nM 6.45 Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 2 IC50 = 431.0 nM 6.37 Inhibition of human recombinant HDAC2 using fluorogenic p53 (379-382 residues) (... 36549114
Histone deacetylase 3 IC50 = 515.0 nM 6.29 Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (... 36549114
A549 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell... 36549114
Histone deacetylase 11 IC50 = 85400.0 nM 4.07 Inhibition of human recombinant HDAC11 using fluorogenic class IIa (Bos-Lys(trif... 36549114

Literature References

PubMed DOI Target Context # Activities
36549114 10.1016/j.ejmech.2022.115022 Unchecked 16
36549114 10.1016/j.ejmech.2022.115022 U-937 4
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 8 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 2 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 5 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 7 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 9 1
36549114 10.1016/j.ejmech.2022.115022 Polyamine deacetylase HDAC10 1
36549114 10.1016/j.ejmech.2022.115022 Histone deacetylase 11 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