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Compound Detail

CHEMBL4068870

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COc1ccc(Cl)cc1C(=O)NCCc1ccc(/C=C/C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068870
Phase Preclinical
Structure Type MOL
InChI Key MXQYGOXQNSBPRR-RMKNXTFCSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

374.8
MW (Da)
2.84
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN2O4
MW 374.82
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.92 7.92 12.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.72 7.72 19.2 1
U-937
CHEMBL612794
 IC50 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 5.56 5.56 2750.0 1
HCT-116
CHEMBL394
 IC50 5.27 5.27 5390.0 1
HepG2
CHEMBL395
 IC50 5.26 5.26 5430.0 1
HeLa
CHEMBL399
 IC50 4.97 4.97 10630.0 1
A549
CHEMBL392
 IC50 4.9 4.9 12520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 12.0 nM 7.92 Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substr... 28419930
Histone deacetylase 1 IC50 = 19.21 nM 7.72 Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substr... 28419930
U-937 IC50 = 190.0 nM 6.72 Antiproliferative activity against human U937 cells after 72 hrs by MTT assay 28419930
K562 IC50 = 2750.0 nM 5.56 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 28419930
HCT-116 IC50 = 5390.0 nM 5.27 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28419930
HepG2 IC50 = 5430.0 nM 5.26 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28419930
HeLa IC50 = 10630.0 nM 4.97 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 28419930
A549 IC50 = 12520.0 nM 4.9 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28419930

Literature References

PubMed DOI Target Context # Activities
28419930 10.1016/j.ejmech.2017.04.017 U-937 13
28419930 10.1016/j.ejmech.2017.04.017 Salmonella typhimurium 4
28419930 10.1016/j.ejmech.2017.04.017 DNA (cytosine-5)-methyltransferase 1 1
28419930 10.1016/j.ejmech.2017.04.017 DNMT3A2/3L complex 1
28419930 10.1016/j.ejmech.2017.04.017 DNMT3B-DNMT3L complex 1
28419930 10.1016/j.ejmech.2017.04.017 Histone deacetylase 1 1
28419930 10.1016/j.ejmech.2017.04.017 Histone deacetylase 6 1
28419930 10.1016/j.ejmech.2017.04.017 K562 1
28419930 10.1016/j.ejmech.2017.04.017 HCT-116 1
28419930 10.1016/j.ejmech.2017.04.017 HepG2 1
28419930 10.1016/j.ejmech.2017.04.017 HeLa 1
28419930 10.1016/j.ejmech.2017.04.017 A549 1

Data from ChEMBL 36 via Core Engine