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Compound Detail

CHEMBL357268

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Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357268
Phase Preclinical
Structure Type MOL
InChI Key UZCQCEODMVDIJR-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.95
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.57
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 C22H21N3O3
MW 375.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 11 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.26 6.26 544.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.21 6.21 624.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.21 6.21 613.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 670.0 1
HL-60
CHEMBL383
 IC50 5.53 5.53 2980.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3450.0 1
K562
CHEMBL385
 IC50 5.38 5.38 4210.0 1
HH
CHEMBL2366310
 IC50 5.3 5.3 4980.0 1
PC-3
CHEMBL390
 IC50 5.28 5.28 5210.0 1
MOLT-4
CHEMBL614177
 IC50 5.25 5.25 5670.0 1
NCI-H1299
CHEMBL612255
 IC50 5.17 5.17 6820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 544.0 nM 6.26 Inhibition of HDAC1 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as... 38776806
Histone deacetylase 2 IC50 = 613.0 nM 6.21 Inhibition of HDAC2 (unknown origin) 38776806
Histone deacetylase 3 IC50 = 624.0 nM 6.21 Inhibition of HDAC3 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as... 38776806
HCT-116 IC50 = 670.0 nM 6.17 Inhibitory activity against HCT116 human colon cell growth 14521422
HL-60 IC50 = 2980.0 nM 5.53 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 38776806
A549 IC50 = 3450.0 nM 5.46 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38776806
K562 IC50 = 4210.0 nM 5.38 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 38776806
HH IC50 = 4980.0 nM 5.3 Antiproliferative activity against human HH cells assessed as inhibition of cell... 38776806
PC-3 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38776806
MOLT-4 IC50 = 5670.0 nM 5.25 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 38776806
NCI-H1299 IC50 = 6820.0 nM 5.17 Inhibitory activity against H1299 human lung carcinoma cell growth 14521422

Literature References

PubMed DOI Target Context # Activities
14521422 10.1021/jm030235w Histone deacetylase 1
14521422 10.1021/jm030235w NCI-H1299 1
14521422 10.1021/jm030235w HCT-116 1
38776806 10.1016/j.ejmech.2024.116507 A549 1
38776806 10.1016/j.ejmech.2024.116507 PC-3 1
38776806 10.1016/j.ejmech.2024.116507 HL-60 1
38776806 10.1016/j.ejmech.2024.116507 HH 1
38776806 10.1016/j.ejmech.2024.116507 K562 1
38776806 10.1016/j.ejmech.2024.116507 MOLT-4 1
38776806 10.1016/j.ejmech.2024.116507 FaDu 1
38776806 10.1016/j.ejmech.2024.116507 SiHa 1
38776806 10.1016/j.ejmech.2024.116507 MDA-MB-231 1
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 1 1
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 2 1
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine