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Compound Detail

CHEMBL4242897

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CCOP(=O)(CCCCN=C=S)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4242897
Phase Preclinical
Structure Type MOL
InChI Key IIXWJMDHIRJVRQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.51
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18NO2PS
MW 283.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 2500.0 nM 5.6 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 29945793
Unchecked IC50 = 4100.0 nM 5.39 Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay 29945793

Literature References

PubMed DOI Target Context # Activities
29945793 10.1016/j.bmcl.2018.06.042 LoVo 1
29945793 10.1016/j.bmcl.2018.06.042 Unchecked 1

Data from ChEMBL 36 via Core Engine