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Compound Detail

CHEMBL3693720

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CN(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3693720
Phase Preclinical
Structure Type MOL
InChI Key QYSDDGFAOULDRL-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.92
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25F2N3O3
MW 405.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.7 7.64 2.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 2.0 nM 8.7 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 17.0 nM 7.77 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 67.0 nM 7.17 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 67.0 nM 7.17 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 121.0 nM 6.92 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -
Histone deacetylase 6 IC50 = 121.0 nM 6.92 Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final c... -

Data from ChEMBL 36 via Core Engine