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Compound Detail

CHEMBL4245320

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CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245320
Phase Preclinical
Structure Type MOL
InChI Key PSEQDRDWNLYFIV-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.11
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H33N2O6PS2
MW 456.57
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.75 4.75 17900.0 1
LoVo
CHEMBL614721
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17900.0 nM 4.75 Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay 29945793
LoVo IC50 = 19300.0 nM 4.71 Antiproliferative activity against human LoVo 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