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Compound Detail

CHEMBL4649651

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CC(C)N(C(=O)c1cccc(C(F)(F)F)c1F)c1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649651
Phase Preclinical
Structure Type MOL
InChI Key DGQMTANDEIDADK-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
4.02
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F4N2O3
MW 384.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 7.38
Kd 1 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 Kd 8.08 8.08 8.4 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.38 7.215 41.8 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.0 10'-5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 Kd = 8.4 nM 8.08 Binding affinity to His-tagged recombinant human HDAC8 by SPR assay 32672458
Histone deacetylase 8 IC50 = 41.8 nM 7.38 Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... 32672458
Histone deacetylase 8 IC50 = 88.5 nM 7.05 Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... 32672458

Literature References

PubMed DOI Target Context # Activities
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 8 4
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 3 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 6 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine