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Compound Detail

CHEMBL2036336

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COc1cc(/C=C2\CSC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036336
Phase Preclinical
Structure Type MOL
InChI Key YSPKHNYHANRAOL-IAGONARPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.92
ALogP
8
HBA
2
HBD
94.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O7S
MW 444.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.07

Activity Summary

IC50 3 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.95 5.95 1130.0 1
HT-29
CHEMBL384
 IC50 5.76 5.76 1730.0 1
PANC-1
CHEMBL614139
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1130.0 nM 5.95 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
HT-29 IC50 = 1730.0 nM 5.76 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 2200.0 nM 5.66 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