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Compound Detail

CHEMBL269935

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O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269935
Phase Preclinical
Structure Type MOL
InChI Key INXWGOLWSBWSOQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
4.31
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.71
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 C19H15NO2
MW 289.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

IC50 4 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.24 7.24 58.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 6.7 6.7 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 58.0 nM 7.24 Inhibition of HDAC1 18182289
Histone deacetylase 1 IC50 = 58.0 nM 7.24 Inhibition of human HDAC1 expressed in mammalian cells 18951790
Histone deacetylase 2 IC50 = 200.0 nM 6.7 Inhibition of HDAC2 18182289
Histone deacetylase 2 IC50 = 200.0 nM 6.7 Inhibition of human HDAC2 expressed in mammalian cells 18951790

Literature References

PubMed DOI Target Context # Activities
18304810 10.1016/j.bmcl.2008.02.012 Histone deacetylase 1 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 2 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 7 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 6 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 5 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 4 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 3 1
18951790 10.1016/j.bmcl.2008.10.052 HCT-116 1
18951790 10.1016/j.bmcl.2008.10.052 Histone deacetylase 1 1
18304810 10.1016/j.bmcl.2008.02.012 Histone deacetylase 2 1
18304810 10.1016/j.bmcl.2008.02.012 HCT-116 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 1 1
18182289 10.1016/j.bmcl.2007.12.031 HCT-116 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 11 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 8 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 7 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 6 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 5 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 4 1
18182289 10.1016/j.bmcl.2007.12.031 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine