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Compound Detail

CHEMBL4250672

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COP(=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4250672
Phase Preclinical
Structure Type MOL
InChI Key YGOQORLCROYJEJ-AJWVYOOVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.60
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.26
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 C18H27N2O5PS2
MW 446.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.19

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 5.58 5.58 2600.0 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 = 2600.0 nM 5.58 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