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Compound Detail

CHEMBL2179616

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COCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179616
Phase Preclinical
Structure Type MOL
InChI Key GNJSECKOLRCDLQ-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.88
ALogP
4
HBA
3
HBD
90.9
PSA (Ų)
0.38
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 C19H23N3O4
MW 357.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.43

Activity Summary

IC50 10 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.93 7.93 11.7 5
Histone deacetylase 1
CHEMBL325
 IC50 5.29 5.29 5180.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 11.7 nM 7.93 Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 6 IC50 = 11.7 nM 7.93 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 11.7 nM 7.93 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 11.7 nM 7.93 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 11.7 nM 7.93 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 1 IC50 = 5180.0 nM 5.29 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -

Literature References

PubMed DOI Target Context # Activities
23009203 10.1021/jm301098e B16 2
23009203 10.1021/jm301098e Unchecked 1
23009203 10.1021/jm301098e Histone deacetylase 6 1
23009203 10.1021/jm301098e Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine