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Compound Detail

CHEMBL5179295

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CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179295
Phase Preclinical
Structure Type MOL
InChI Key LKGBPIGPMZZXRO-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.10
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F5N2O4S
MW 438.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

IC50 14 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.4 8.385 4.0 2
Unchecked
CHEMBL612545
 IC50 6.74 6.74 182.0 1
MM1.S
CHEMBL4296471
 IC50 6.36 6.36 440.0 1
MV4-11
CHEMBL613835
 IC50 6.29 6.29 510.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.18 6.18 653.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 6.03 6.03 932.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 6.03 6.03 941.0 2
Fibroblast
CHEMBL5314315
 IC50 5.64 5.64 2300.0 1
HUVEC
CHEMBL613979
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 4.0 nM 8.4 Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells ... 34101461
Histone deacetylase 6 IC50 = 4.32 nM 8.37 Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus s... 35119267
Unchecked IC50 = 182.0 nM 6.74 Competitive inhibition of N-terminal His-SUMO tagged zebra fish recombinant HDAC... 35119267
MM1.S IC50 = 440.0 nM 6.36 Cytotoxicity against human MM1.S cells assessed as inhibition of cell growth inc... 35119267
MV4-11 IC50 = 510.0 nM 6.29 Cytotoxicity against human MV4-11 cells assessed as cell viability incubated for... 34101461
MV4-11 IC50 = 510.0 nM 6.29 Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... 35119267
Histone deacetylase 8 IC50 = 653.0 nM 6.18 Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells ... 34101461
Histone deacetylase 8 IC50 = 653.0 nM 6.18 Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus s... 35119267
Histone deacetylase 3 IC50 = 932.0 nM 6.03 Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells ... 34101461
Histone deacetylase 11 IC50 = 941.0 nM 6.03 Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insec... 34101461
Histone deacetylase 3 IC50 = 932.0 nM 6.03 Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus s... 35119267
Histone deacetylase 11 IC50 = 941.0 nM 6.03 Inhibition of full length human recombinant HDAC11 expressed in Sf9 baculovirus ... 35119267
Fibroblast IC50 = 2300.0 nM 5.64 Cytotoxicity against primary normal human fibroblast cells assessed as inhibitio... 35119267
HUVEC IC50 = 3700.0 nM 5.43 Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated... 35119267

Literature References

PubMed DOI Target Context # Activities
35119267 10.1021/acs.jmedchem.1c01585 Unchecked 4
35119267 10.1021/acs.jmedchem.1c01585 Histone deacetylase 6 2
35119267 10.1021/acs.jmedchem.1c01585 Histone deacetylase 3 1
35119267 10.1021/acs.jmedchem.1c01585 ADMET 1
35119267 10.1021/acs.jmedchem.1c01585 HUVEC 1
35119267 10.1021/acs.jmedchem.1c01585 Fibroblast 1
35119267 10.1021/acs.jmedchem.1c01585 MM1.S 1
35119267 10.1021/acs.jmedchem.1c01585 MV4-11 1
35119267 10.1021/acs.jmedchem.1c01585 Histone deacetylase 11 1
35119267 10.1021/acs.jmedchem.1c01585 Histone deacetylase 8 1
34101461 10.1021/acs.jmedchem.1c00420 Unchecked 1
34101461 10.1021/acs.jmedchem.1c00420 No relevant target 1
34101461 10.1021/acs.jmedchem.1c00420 Histone deacetylase 11 1
34101461 10.1021/acs.jmedchem.1c00420 Histone deacetylase 8 1
34101461 10.1021/acs.jmedchem.1c00420 Histone deacetylase 6 1
34101461 10.1021/acs.jmedchem.1c00420 Histone deacetylase 3 1
34101461 10.1021/acs.jmedchem.1c00420 MV4-11 1

Data from ChEMBL 36 via Core Engine