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Compound Detail

CHEMBL491688

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COc1cc(Cn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491688
Phase Preclinical
Structure Type MOL
InChI Key QXYMMOVSPDCPIX-SDNWHVSQSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.41
ALogP
7
HBA
2
HBD
94.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O5
MW 487.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.57

Activity Summary

IC50 7 meas. best 7.58
EC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.58 7.5175 26.0 4
COLO 205
CHEMBL614561
 IC50 6.5 6.5 320.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.45 6.45 355.0 2
Unchecked
CHEMBL612545
 EC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 26.0 nM 7.58 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 1 IC50 = 26.0 nM 7.58 In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... -
Histone deacetylase 1 IC50 = 26.0 nM 7.58 Enzyme Assay: The assay has been carried out in 96 well format and the BIOMOL fl... -
Histone deacetylase 1 IC50 = 47.0 nM 7.33 Inhibition of recombinant HDAC1 by fluorimetric assay 19181524
COLO 205 IC50 = 320.0 nM 6.5 Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... 19181524
Histone deacetylase 8 IC50 = 355.0 nM 6.45 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 8 IC50 = 355.0 nM 6.45 Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... -
Unchecked EC50 = 1700.0 nM 5.77 Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was i... -

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