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Compound Detail

CHEMBL4588104

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O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588104
Phase Preclinical
Structure Type MOL
InChI Key MKDINMGNVYRRIB-LFIBNONCSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.82
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N4O4
MW 518.57
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.50

Activity Summary

IC50 12 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.66 8.66 2.2 1
Histone deacetylase
CHEMBL2093865
 IC50 7.21 7.21 62.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.18 7.18 65.7 1
U-937
CHEMBL612794
 IC50 6.11 6.11 781.0 1
HT-29
CHEMBL384
 IC50 6.04 6.04 920.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.73 5.73 1847.0 1
K562
CHEMBL385
 IC50 5.73 5.73 1860.0 1
Unchecked
CHEMBL612545
 IC50 5.73 5.73 1850.0 1
HeLa
CHEMBL399
 IC50 5.65 5.65 2240.0 1
PC-3
CHEMBL390
 IC50 5.63 5.63 2340.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.5 5.5 3164.0 1
HEL
CHEMBL613888
 IC50 5.46 5.46 3460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.189 nM 8.66 Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr... 30879863
Histone deacetylase IC50 = 62.0 nM 7.21 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr... 30879863
Histone deacetylase 8 IC50 = 65.7 nM 7.18 Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr... 30879863
U-937 IC50 = 781.0 nM 6.11 Antiproliferative activity against human U937 cells after 48 hrs by MTT assay 30879863
HT-29 IC50 = 920.0 nM 6.04 Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay 30879863
Unchecked IC50 = 1850.0 nM 5.73 Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as... 30879863
K562 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 30879863
Histone deacetylase 6 IC50 = 1847.0 nM 5.73 Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr... 30879863
HeLa IC50 = 2240.0 nM 5.65 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 30879863
PC-3 IC50 = 2340.0 nM 5.63 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30879863
Histone deacetylase 11 IC50 = 3164.0 nM 5.5 Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate p... 30879863
HEL IC50 = 3460.0 nM 5.46 Antiproliferative activity against human HEL cells after 48 hrs by MTT assay 30879863

Literature References

PubMed DOI Target Context # Activities
30879863 10.1016/j.bmc.2019.03.008 HeLa 1
30879863 10.1016/j.bmc.2019.03.008 Histone deacetylase 1
30879863 10.1016/j.bmc.2019.03.008 Unchecked 1
30879863 10.1016/j.bmc.2019.03.008 PC-3 1
30879863 10.1016/j.bmc.2019.03.008 HT-29 1
30879863 10.1016/j.bmc.2019.03.008 K562 1
30879863 10.1016/j.bmc.2019.03.008 HEL 1
30879863 10.1016/j.bmc.2019.03.008 U-937 1
30879863 10.1016/j.bmc.2019.03.008 Histone deacetylase 1 1
30879863 10.1016/j.bmc.2019.03.008 Histone deacetylase 6 1
30879863 10.1016/j.bmc.2019.03.008 Histone deacetylase 8 1
30879863 10.1016/j.bmc.2019.03.008 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine