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Compound Detail

CHEMBL4850081

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O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850081
Phase Preclinical
Structure Type MOL
InChI Key ONBTZOITFPUQHO-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
1.90
ALogP
4
HBA
4
HBD
103.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N3O4
MW 305.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

IC50 10 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.89 7.89 13.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.24 7.24 57.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.92 6.0375 120.0 4
CAL-27
CHEMBL1075408
 IC50 6.52 6.52 300.0 1
A2780
CHEMBL614004
 IC50 5.39 5.39 4050.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.99 4.99 10300.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.25 4.25 55700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 13.0 nM 7.89 Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... 33360560
Histone deacetylase 2 IC50 = 57.0 nM 7.24 Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 e... 33360560
Histone deacetylase IC50 = 120.0 nM 6.92 Inhibition of HDAC in human CAL-27 cells using Boc-Lys (acetyl)-AMC as substrate... 33360560
CAL-27 IC50 = 300.0 nM 6.52 Antiproliferative activity against human CAL-27 cells assessed as reduction in c... 33360560
Histone deacetylase IC50 = 670.0 nM 6.17 Inhibition of HDAC in human A2780 cells using Boc-Lys (acetyl)-AMC as substrate ... 33360560
Histone deacetylase IC50 = 1310.0 nM 5.88 Inhibition of HDAC in human CAL-27 cells assessed as potentiation of cisplatin-i... 33360560
A2780 IC50 = 4050.0 nM 5.39 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 33360560
Histone deacetylase IC50 = 6590.0 nM 5.18 Inhibition of HDAC in human Cal27CisR cells assessed as potentiation of cisplati... 33360560
Histone deacetylase 8 IC50 = 10300.0 nM 4.99 Inhibition of recombinant human C-terminal His-fusion tagged/N-terminal Strep2 t... 33360560
Histone deacetylase 4 IC50 = 55700.0 nM 4.25 Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagg... 33360560

Literature References

PubMed DOI Target Context # Activities
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 41
33360560 10.1016/j.ejmech.2020.113095 CAL-27 6
33360560 10.1016/j.ejmech.2020.113095 Unchecked 4
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 6 2
33360560 10.1016/j.ejmech.2020.113095 A2780 1
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 2 1
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 4 1
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 8 1
33360560 10.1016/j.ejmech.2020.113095 Class 1 histone deacetylase 1

Data from ChEMBL 36 via Core Engine