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Compound Detail

CHEMBL3394281

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

Basic Information

ChEMBL ID CHEMBL3394281
Phase Preclinical
Structure Type MOL
InChI Key BQDLTSGIXOYYHY-QPJJXVBHSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.21
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11NO3
MW 193.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.07

Activity Summary

IC50 7 meas. best 8.12
EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.12 7.32 7.5 2
Histone deacetylase 6
CHEMBL1865
 IC50 7.63 7.63 23.2 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.25 6.42 55.7 2
Histone deacetylase 3
CHEMBL1829
 IC50 6.62 6.62 238.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.25 6.25 560.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.08 6.08 833.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 7.5 nM 8.12 Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HD... -
Histone deacetylase 6 IC50 = 23.2 nM 7.63 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 8 IC50 = 55.7 nM 7.25 Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HD... -
Histone deacetylase 3 IC50 = 238.0 nM 6.62 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 1 IC50 = 301.0 nM 6.52 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Hepatitis C virus EC50 = 560.0 nM 6.25 Antiviral activity against HCV infected in human HuH7-luc/neo cells assessed as ... 31557613
Histone deacetylase 2 IC50 = 833.0 nM 6.08 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 8 IC50 = 2574.0 nM 5.59 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -

Literature References

PubMed DOI Target Context # Activities
31557613 10.1016/j.ejmech.2019.111723 Histone deacetylase 6 3
31557613 10.1016/j.ejmech.2019.111723 Histone deacetylase 1/2/3 2
35307568 10.1016/j.bmcl.2022.128692 Mycobacteroides abscessus 2
35307568 10.1016/j.bmcl.2022.128692 Mycobacterium marinum 2
35307568 10.1016/j.bmcl.2022.128692 Mycobacterium tuberculosis 2
25490700 10.1021/jm501330g Hepatitis C virus 1
25490700 10.1021/jm501330g ADMET 1
31557613 10.1016/j.ejmech.2019.111723 ADMET 1
31557613 10.1016/j.ejmech.2019.111723 Huh-7 1
31557613 10.1016/j.ejmech.2019.111723 Hepatitis C virus 1
35307568 10.1016/j.bmcl.2022.128692 BMDM 1

Data from ChEMBL 36 via Core Engine