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Compound Detail

CHEMBL4560533

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CC(C)(C)c1ccc(CN(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560533
Phase Preclinical
Structure Type MOL
InChI Key JXKKJJUGFLVTAG-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
3.75
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28FN3O5S
MW 513.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.72

Activity Summary

IC50 7 meas. best 7.55
Ki 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 7.55 7.55 28.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.28 7.28 52.8 1
Histone deacetylase 6
CHEMBL1865
 Ki 6.53 6.53 293.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.43 6.43 372.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.18 6.18 665.0 1
MV4-11
CHEMBL613835
 IC50 5.48 5.48 3330.0 1
MOLM-13
CHEMBL3706572
 IC50 5.29 5.29 5110.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 28.0 nM 7.55 Inhibition of recombinant full length human HDAC8 expressed in baculovirus infec... 31938464
Histone deacetylase 6 IC50 = 52.8 nM 7.28 Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... 31938464
Histone deacetylase 6 Ki = 293.0 nM 6.53 Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... 31938464
Histone deacetylase 3 IC50 = 372.0 nM 6.43 Inhibition of recombinant full length human HDAC3 expressed in baculovirus infec... 31938464
Histone deacetylase 11 IC50 = 665.0 nM 6.18 Inhibition of recombinant full length human HDAC11 expressed in baculovirus infe... 31938464
MV4-11 IC50 = 3330.0 nM 5.48 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 31938464
MOLM-13 IC50 = 5110.0 nM 5.29 Cytotoxicity against human MOLM13 cells assessed as reduction in cell viability ... 31938464
Unchecked IC50 = 10800.0 nM 4.97 Cytotoxicity against human MRC9 cells assessed as reduction in cell viability in... 31938464

Literature References

PubMed DOI Target Context # Activities
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 6 2
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 3 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 8 1
31938464 10.1021/acsmedchemlett.9b00471 Histone deacetylase 11 1
31938464 10.1021/acsmedchemlett.9b00471 MV4-11 1
31938464 10.1021/acsmedchemlett.9b00471 MOLM-13 1
31938464 10.1021/acsmedchemlett.9b00471 MDA-MB-468 1
31938464 10.1021/acsmedchemlett.9b00471 Unchecked 1

Data from ChEMBL 36 via Core Engine