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Compound Detail

CHEMBL3357186

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C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCC(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357186
Phase Preclinical
Structure Type MOL
InChI Key VFDHFEQIJJDKDY-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO6S
MW 431.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.11 5.11 7730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 7730.0 nM 5.11 Antiproliferative activity against human MV4-11 cells after 72 hrs by luminescen... 25456387

Literature References

PubMed DOI Target Context # Activities
25456387 10.1016/j.bmc.2014.10.006 NON-PROTEIN TARGET 3
25456387 10.1016/j.bmc.2014.10.006 Receptor-type tyrosine-protein kinase FLT3 3
25456387 10.1016/j.bmc.2014.10.006 MV4-11 2
25456387 10.1016/j.bmc.2014.10.006 ADMET 1
25456387 10.1016/j.bmc.2014.10.006 K562 1

Data from ChEMBL 36 via Core Engine