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Compound Detail

CHEMBL4524784

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CCCCCCCC(=O)SCC/C=C(\F)[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524784
Phase Preclinical
Structure Type MOL
InChI Key SFAXIIRLEIWVMY-DYFJFAIHSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

640.9
MW (Da)
5.33
ALogP
10
HBA
2
HBD
126.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41FN4O5S3
MW 640.87
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.88

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.62 6.62 240.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.59 6.59 255.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.42 6.42 385.0 1
A549
CHEMBL392
 IC50 6.28 6.28 520.0 1
HCT-116
CHEMBL394
 IC50 6.09 6.09 810.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.74 5.74 1817.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.64 5.64 2303.0 1
MDA-MB-231
CHEMBL400
 IC50 5.42 5.42 3850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 240.0 nM 6.62 Antiproliferative activity against human SKOV3 cells assessed as reduction in ce... 31505452
Histone deacetylase 8 IC50 = 255.0 nM 6.59 Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculov... 31505452
Histone deacetylase 1 IC50 = 385.0 nM 6.42 Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 exp... 31505452
A549 IC50 = 520.0 nM 6.28 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31505452
HCT-116 IC50 = 810.0 nM 6.09 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31505452
Histone deacetylase 2 IC50 = 1817.0 nM 5.74 Inhibition of recombinant full length human HDAC2 expressed in baculovirus infec... 31505452
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 2303.0 nM 5.64 Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 42... 31505452
MDA-MB-231 IC50 = 3850.0 nM 5.42 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31505452

Literature References

PubMed DOI Target Context # Activities
31505452 10.1016/j.ejmech.2019.111672 Histone deacetylase 1 2
31505452 10.1016/j.ejmech.2019.111672 Histone deacetylase 2 2
31505452 10.1016/j.ejmech.2019.111672 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 2
31505452 10.1016/j.ejmech.2019.111672 Histone deacetylase 6 2
31505452 10.1016/j.ejmech.2019.111672 Histone deacetylase 8 2
31505452 10.1016/j.ejmech.2019.111672 A549 1
31505452 10.1016/j.ejmech.2019.111672 HCT-116 1
31505452 10.1016/j.ejmech.2019.111672 MDA-MB-231 1
31505452 10.1016/j.ejmech.2019.111672 SK-OV-3 1
31505452 10.1016/j.ejmech.2019.111672 Unchecked 1

Data from ChEMBL 36 via Core Engine