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Compound Detail

CHEMBL3914736

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Cc1ccnc(NC(=O)NCc2ccc(C(=O)NO)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3914736
Phase Preclinical
Structure Type MOL
InChI Key KRTQXYIQFGQFJS-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
1.83
ALogP
4
HBA
4
HBD
103.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O3
MW 300.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.66 8.66 2.2 4
Histone deacetylase 1
CHEMBL325
 IC50 6.24 6.24 579.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.2 nM 8.66 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 2.2 nM 8.66 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 6 IC50 = 2.2 nM 8.66 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 6 IC50 = 2.2 nM 8.66 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 579.0 nM 6.24 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 579.0 nM 6.24 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -
Histone deacetylase 1 IC50 = 579.0 nM 6.24 HDAC Inhibition Assays: HDAC inhibition assays were performed by Reaction Biolog... -
Histone deacetylase 1 IC50 = 579.0 nM 6.24 Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp... -

Data from ChEMBL 36 via Core Engine