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Compound Detail

CHEMBL2179249

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COc1ccccc1NC(=O)N(CCCO)Cc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179249
Phase Preclinical
Structure Type MOL
InChI Key MQGIMYGUJWRQDY-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.23
ALogP
5
HBA
4
HBD
111.1
PSA (Ų)
0.42
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 C19H23N3O5
MW 373.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.62 8.62 2.4 5
Histone deacetylase 1
CHEMBL325
 IC50 5.72 5.72 1910.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.38 nM 8.62 Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 6 IC50 = 2.38 nM 8.62 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 2.38 nM 8.62 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 2.38 nM 8.62 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 2.38 nM 8.62 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 1910.0 nM 5.72 Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 1 IC50 = 1910.0 nM 5.72 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 1910.0 nM 5.72 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 1910.0 nM 5.72 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 1 IC50 = 1910.0 nM 5.72 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