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Compound Detail

CHEMBL2179619

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O=C(NO)c1ccc(CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179619
Phase Preclinical
Structure Type MOL
InChI Key GAWCRHBRHJEZOZ-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.08
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O3
MW 389.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.85 7.85 14.0 5
Histone deacetylase 1
CHEMBL325
 IC50 5.51 5.51 3120.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 14.0 nM 7.85 Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 6 IC50 = 14.0 nM 7.85 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 14.0 nM 7.85 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 14.0 nM 7.85 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 14.0 nM 7.85 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 3120.0 nM 5.51 Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 1 IC50 = 3120.0 nM 5.51 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 3120.0 nM 5.51 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 3120.0 nM 5.51 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 1 IC50 = 3120.0 nM 5.51 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