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Compound Detail

CHEMBL474151

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CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474151
Phase Preclinical
Structure Type MOL
InChI Key LBZQYTSEBJYSMU-ACCUITESSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.84
ALogP
5
HBA
3
HBD
87.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O3
MW 373.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

IC50 9 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.4 6.2133 402.0 3
Histone deacetylase 1
CHEMBL325
 IC50 6.35 6.294 449.0 5
COLO 205
CHEMBL614561
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 402.0 nM 6.4 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 8 IC50 = 402.0 nM 6.4 Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... -
Histone deacetylase 1 IC50 = 449.0 nM 6.35 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 1 IC50 = 530.0 nM 6.28 Inhibition of recombinant HDAC1 by fluorimetric assay 19181524
Histone deacetylase 1 IC50 = 529.0 nM 6.28 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 1 IC50 = 529.0 nM 6.28 In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... -
Histone deacetylase 1 IC50 = 529.0 nM 6.28 Enzyme Assay: The assay has been carried out in 96 well format and the BIOMOL fl... -
Histone deacetylase 8 IC50 = 1450.0 nM 5.84 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
COLO 205 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... 19181524

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