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Compound Detail

CHEMBL491491

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CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491491
Phase Preclinical
Structure Type MOL
InChI Key FFXUDLUXUIJFSS-NTCAYCPXSA-N
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.31
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 C24H30N4O2
MW 406.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.12

Activity Summary

IC50 9 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.28 7.196 52.0 5
COLO 205
CHEMBL614561
 IC50 6.66 6.66 220.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.59 6.59 255.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Homo sapiens
T1/2 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 52.0 nM 7.28 Inhibition of recombinant HDAC1 by fluorimetric assay 19181524
Histone deacetylase 1 IC50 = 52.0 nM 7.28 Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f... 21634430
Histone deacetylase 1 IC50 = 72.0 nM 7.14 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 1 IC50 = 72.0 nM 7.14 In Vitro HDAC Assay: The assay has been carried out in 96 well format and the BI... -
Histone deacetylase 1 IC50 = 72.0 nM 7.14 Enzyme Assay: The assay has been carried out in 96 well format and the BIOMOL fl... -
COLO 205 IC50 = 220.0 nM 6.66 Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... 19181524
COLO 205 IC50 = 220.0 nM 6.66 Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... 21634430
Histone deacetylase 8 IC50 = 255.0 nM 6.59 Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL... -
Histone deacetylase 8 IC50 = 255.0 nM 6.59 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
19181524 10.1016/j.bmcl.2009.01.041 HCT-116 1
19181524 10.1016/j.bmcl.2009.01.041 Mus musculus 1
21634430 10.1021/jm2003552 Liver microsomes 1
21634430 10.1021/jm2003552 Liver 1
21634430 10.1021/jm2003552 Histone deacetylase 1 1
21634430 10.1021/jm2003552 COLO 205 1

Data from ChEMBL 36 via Core Engine