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Compound Detail

CHEMBL4642821

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CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642821
Phase Preclinical
Structure Type MOL
InChI Key JVCQXJCACOCTST-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
4.90
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.41
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 C19H16F6N2O3
MW 434.34
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 7.63
Kd 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 Kd 8.46 8.46 3.5 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.63 7.29 23.4 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.0 10'-5/M/s Homo sapiens
T1/2 1.55 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 Kd = 3.5 nM 8.46 Binding affinity to His-tagged recombinant human HDAC8 by SPR assay 32672458
Histone deacetylase 8 IC50 = 23.4 nM 7.63 Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... 32672458
Histone deacetylase 8 IC50 = 113.0 nM 6.95 Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... 32672458

Literature References

PubMed DOI Target Context # Activities
32672458 10.1021/acs.jmedchem.0c01025 Unchecked 10
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 8 4
32672458 10.1021/acs.jmedchem.0c01025 No relevant target 2
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
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 1 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 2 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 4 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 5 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 7 1
32672458 10.1021/acs.jmedchem.0c01025 Polyamine deacetylase HDAC10 1
32672458 10.1021/acs.jmedchem.0c01025 Histone deacetylase 9 1
32672458 10.1021/acs.jmedchem.0c01025 ADMET 1

Data from ChEMBL 36 via Core Engine