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Compound Detail

CHEMBL4245277

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

Basic Information

ChEMBL ID CHEMBL4245277
Phase Preclinical
Structure Type MOL
InChI Key AWUQITKJGSZFNQ-OIGLVOGNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.99
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N2O5PS2
MW 460.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.21

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 5.48 5.48 3300.0 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 = 3300.0 nM 5.48 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