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Compound Detail

CHEMBL2036331

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COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036331
Phase Preclinical
Structure Type MOL
InChI Key ADOXGRPZVZXSKQ-JYFOCSDGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.77
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O4
MW 336.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.22 5.22 6050.0 1
PC-3
CHEMBL390
 IC50 5.21 5.21 6120.0 1
PANC-1
CHEMBL614139
 IC50 5.12 5.12 7630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 6050.0 nM 5.22 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 6120.0 nM 5.21 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 7630.0 nM 5.12 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
29466778 10.1016/j.ejmech.2018.02.008 Peritoneal macrophage 2
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