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Compound Detail

CHEMBL4870868

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O=C(CCCCCONC(=O)c1nccc2ccccc12)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870868
Phase Preclinical
Structure Type MOL
InChI Key BMUUUIGOTZRXBG-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
1.96
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.39
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 C16H19N3O4
MW 317.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.07 7.07 85.1 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.76 6.76 173.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.6 5.925 250.0 4
HL-60
CHEMBL383
 IC50 6.25 6.25 561.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.12 6.12 759.0 1
CAL-27
CHEMBL1075408
 IC50 5.67 5.67 2120.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.91 4.91 12400.0 1
A2780
CHEMBL614004
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 85.1 nM 7.07 Inhibition of Class 1/2b HDAC in human HL-60 cells by HDAC-Glo assay 33360560
Histone deacetylase 6 IC50 = 173.0 nM 6.76 Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... 33360560
Histone deacetylase IC50 = 250.0 nM 6.6 Inhibition of HDAC in human A2780 cells using Boc-Lys (acetyl)-AMC as substrate ... 33360560
HL-60 IC50 = 561.0 nM 6.25 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 33360560
Histone deacetylase 2 IC50 = 759.0 nM 6.12 Inhibition of recombinant human full length C-terminal GST-fusion tagged HDAC2 e... 33360560
Histone deacetylase IC50 = 1100.0 nM 5.96 Inhibition of HDAC in human CAL-27 cells assessed as potentiation of cisplatin-i... 33360560
Histone deacetylase IC50 = 1500.0 nM 5.82 Inhibition of HDAC in human CAL-27 cells using Boc-Lys (acetyl)-AMC as substrate... 33360560
CAL-27 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human CAL-27 cells assessed as reduction in c... 33360560
Histone deacetylase IC50 = 4840.0 nM 5.32 Inhibition of HDAC in human Cal27CisR cells assessed as potentiation of cisplati... 33360560
Histone deacetylase 8 IC50 = 12400.0 nM 4.91 Inhibition of recombinant human C-terminal His-fusion tagged/N-terminal Strep2 t... 33360560
A2780 IC50 = 19900.0 nM 4.7 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 33360560

Literature References

PubMed DOI Target Context # Activities
33360560 10.1016/j.ejmech.2020.113095 Histone deacetylase 27
33360560 10.1016/j.ejmech.2020.113095 CAL-27 7
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
33360560 10.1016/j.ejmech.2020.113095 HL-60 1

Data from ChEMBL 36 via Core Engine