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Compound Detail

CHEMBL4246884

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CCOC(OCC)P(=O)(CCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4246884
Phase Preclinical
Structure Type MOL
InChI Key PMDJJDROHRUXRE-MMSSRKHESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
2.63
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.13
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H33N2O7PS2
MW 472.57
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 5.19 5.19 6400.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 6400.0 nM 5.19 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 29945793
Unchecked IC50 = 11300.0 nM 4.95 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