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Compound Detail

CHEMBL474152

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O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474152
Phase Preclinical
Structure Type MOL
InChI Key PUCZIAQPFJHBQT-FMIVXFBMSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.72
ALogP
5
HBA
3
HBD
87.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 9 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.77 6.512 170.0 5
Histone deacetylase 8
CHEMBL3192
 IC50 6.6 6.52 251.0 3
COLO 205
CHEMBL614561
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 170.0 nM 6.77 Inhibition of recombinant HDAC1 by fluorimetric assay 19181524
Histone deacetylase 1 IC50 = 171.0 nM 6.77 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 1 IC50 = 171.0 nM 6.77 In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... -
Histone deacetylase 1 IC50 = 171.0 nM 6.77 Enzyme Assay: The assay has been carried out in 96 well format and the BIOMOL fl... -
Histone deacetylase 8 IC50 = 251.0 nM 6.6 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 8 IC50 = 251.0 nM 6.6 Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... -
Histone deacetylase 8 IC50 = 441.0 nM 6.36 Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... -
COLO 205 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... 19181524
Histone deacetylase 1 IC50 = 3300.0 nM 5.48 In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... -

Literature References

PubMed DOI Target Context # Activities
19181524 10.1016/j.bmcl.2009.01.041 Histone deacetylase 1 1
19181524 10.1016/j.bmcl.2009.01.041 COLO 205 1

Data from ChEMBL 36 via Core Engine