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Compound Detail

CHEMBL2179250

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COc1ccccc1NC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179250
Phase Preclinical
Structure Type MOL
InChI Key HFHTVKBHBHGTOX-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.57
ALogP
4
HBA
4
HBD
106.7
PSA (Ų)
0.23
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 C26H26N4O4
MW 458.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.15

Activity Summary

IC50 10 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.33 6.33 468.0 5
Histone deacetylase 1
CHEMBL325
 IC50 5.05 5.05 8950.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 468.0 nM 6.33 Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 6 IC50 = 468.0 nM 6.33 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 468.0 nM 6.33 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 468.0 nM 6.33 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 468.0 nM 6.33 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 8950.0 nM 5.05 Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs... 23009203
Histone deacetylase 1 IC50 = 8950.0 nM 5.05 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 8950.0 nM 5.05 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 8950.0 nM 5.05 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 1 IC50 = 8950.0 nM 5.05 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