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Compound Detail

CHEMBL5630133

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C=C(c1ccc(OC)c(OC(C)C(=O)NO)c1)c1cc(C)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630133
Phase Preclinical
Structure Type MOL
InChI Key JHDGREREKKWHSC-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.89
ALogP
5
HBA
2
HBD
80.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.70

Activity Summary

IC50 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.15 8.15 7.0 1
A2780
CHEMBL614004
 IC50 7.85 7.85 14.0 1
A549
CHEMBL392
 IC50 7.82 7.82 15.0 1
MCF7
CHEMBL387
 IC50 7.66 7.66 22.0 1
MDA-MB-231
CHEMBL400
 IC50 7.55 7.55 28.0 1
B16-F10
CHEMBL612656
 IC50 7.52 7.52 30.0 1
HFL1
CHEMBL612547
 IC50 7.02 7.02 95.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.83 5.83 1465.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.63 5.63 2318.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.33 5.33 4682.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.05 5.05 8910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 7.0 nM 8.15 Antiproliferative activity against human K562 cells incubated for 72 hrs by MTT ... 37269670
A2780 IC50 = 14.0 nM 7.85 Antiproliferative activity against human A2780 cells incubated for 72 hrs by MTT... 37269670
A549 IC50 = 15.0 nM 7.82 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 37269670
MCF7 IC50 = 22.0 nM 7.66 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 37269670
MDA-MB-231 IC50 = 28.0 nM 7.55 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 37269670
B16-F10 IC50 = 30.0 nM 7.52 Antiproliferative activity against mouse B16-F10 cells incubated for 72 hrs by M... 37269670
HFL1 IC50 = 95.0 nM 7.02 Antiproliferative activity against human HFL1 cells incubated for 72 hrs by MTT ... 37269670
Histone deacetylase 1 IC50 = 1465.0 nM 5.83 Inhibition of HDAC1 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 2 IC50 = 2318.0 nM 5.63 Inhibition of HDAC2 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 6 IC50 = 4682.0 nM 5.33 Inhibition of HDAC6 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 3 IC50 = 8910.0 nM 5.05 Inhibition of HDAC3 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670

Literature References

PubMed DOI Target Context # Activities
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 2
37269670 10.1016/j.ejmech.2023.115529 K562 1
37269670 10.1016/j.ejmech.2023.115529 MCF7 1
37269670 10.1016/j.ejmech.2023.115529 MDA-MB-231 1
37269670 10.1016/j.ejmech.2023.115529 A549 1
37269670 10.1016/j.ejmech.2023.115529 B16-F10 1
37269670 10.1016/j.ejmech.2023.115529 A2780 1
37269670 10.1016/j.ejmech.2023.115529 HFL1 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 1 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 2 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 3 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 6 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 7 1

Data from ChEMBL 36 via Core Engine