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Compound Detail

CHEMBL1800812

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COc1cc(/C=C/C=O)cc(OC)c1OCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800812
Phase Preclinical
Structure Type MOL
InChI Key ZSONKUAGKYSNNU-AATRIKPKSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.26
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20O4
MW 276.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.15

Activity Summary

IC50 6 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.55 4.55 28000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.54 4.53 29000.0 2
LoVo
CHEMBL614721
 IC50 4.51 4.51 31000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.5 4.5 32000.0 1
A549
CHEMBL392
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 28000.0 nM 4.55 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 29000.0 nM 4.54 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954
LoVo IC50 = 31000.0 nM 4.51 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
SK-MEL-28 IC50 = 32000.0 nM 4.5 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 68000.0 nM 4.17 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954

Literature References

PubMed DOI Target Context # Activities
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
21696954 10.1016/j.bmcl.2011.05.089 A549 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1

Data from ChEMBL 36 via Core Engine