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Compound Detail

CHEMBL1987720

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COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1987720
Phase Preclinical
Structure Type MOL
InChI Key ZMHGZRIEKXTPDW-JYFOCSDGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.52
ALogP
8
HBA
0
HBD
72.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O7S
MW 472.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.54 5.54 2890.0 1
PC-3
CHEMBL390
 IC50 5.42 5.42 3780.0 1
PANC-1
CHEMBL614139
 IC50 5.33 5.33 4710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2890.0 nM 5.54 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 3780.0 nM 5.42 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 4710.0 nM 5.33 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1

Data from ChEMBL 36 via Core Engine