Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4249262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4249262
Phase Preclinical
Structure Type MOL
InChI Key CHXZIQDUJFPEAE-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.92
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N2O6PS2
MW 496.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.14

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 2000.0 nM 5.7 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 29945793
Unchecked IC50 = 7600.0 nM 5.12 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