Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2036340

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1/C(=C/c2ccccn2)COC/C1=C\c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036340
Phase Preclinical
Structure Type MOL
InChI Key WDCRAVMFUSJOOT-UTLPMFLDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.54
ALogP
4
HBA
0
HBD
52.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2
MW 278.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.73 5.73 1880.0 1
PANC-1
CHEMBL614139
 IC50 5.49 5.49 3240.0 1
HT-29
CHEMBL384
 IC50 5.48 5.48 3280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1880.0 nM 5.73 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 3240.0 nM 5.49 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
HT-29 IC50 = 3280.0 nM 5.48 Cytotoxicity against human HT-29 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