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Compound Detail

CHEMBL2431904

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O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431904
Phase Preclinical
Structure Type MOL
InChI Key DDMLOTHIGPOJCG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.57
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N2O4S
MW 400.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.22 6.555 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 60.0 nM 7.22 Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed ... 23964961
Histone deacetylase 6 IC50 = 1300.0 nM 5.89 Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assess... 23964961

Literature References

PubMed DOI Target Context # Activities
23964961 10.1021/jm400385r Histone deacetylase 6 3
23964961 10.1021/jm400385r Unchecked 2
23964961 10.1021/jm400385r No relevant target 1

Data from ChEMBL 36 via Core Engine