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

CHEMBL472113

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
COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccccc4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472113
Phase Preclinical
Structure Type MOL
InChI Key JWWJOGIERUQUQJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.0
MW (Da)
6.13
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN3O
MW 431.97
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

EC50 8 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.39 6.2814 410.0 7
HT-22
CHEMBL614316
 EC50 5.04 5.04 9030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 410.0 nM 6.39 Antiprion activity against scrapie prion protein RML infected mouse Ch2 cells as... 18556207
NON-PROTEIN TARGET EC50 = 420.0 nM 6.38 Antiprion activity against scrapie prion protein RML infected mouse ScN2a cells ... 18556207
NON-PROTEIN TARGET EC50 = 420.0 nM 6.38 Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as... 21531054
NON-PROTEIN TARGET EC50 = 490.0 nM 6.31 Antiprion activity against scrapie prion protein 22L infected mouse N167 cells a... 18556207
NON-PROTEIN TARGET EC50 = 490.0 nM 6.31 Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass... 21531054
NON-PROTEIN TARGET EC50 = 800.0 nM 6.1 Antiprion activity against human prion Fukuoka-1 infected mouse F3 cells assesse... 18556207
NON-PROTEIN TARGET EC50 = 800.0 nM 6.1 Antiprion activity against human prion protein Fukuoka-1 infected mouse F3 cells... 21531054
HT-22 EC50 = 9030.0 nM 5.04 Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay 24602904

Literature References

PubMed DOI Target Context # Activities
18556207 10.1016/j.bmc.2008.05.060 NON-PROTEIN TARGET 8
21531054 10.1016/j.ejmech.2011.04.016 NON-PROTEIN TARGET 6
24602904 10.1016/j.bmcl.2014.02.006 HT-22 2
18556207 10.1016/j.bmc.2008.05.060 ScN2a 1
21531054 10.1016/j.ejmech.2011.04.016 N2a 1
21531054 10.1016/j.ejmech.2011.04.016 Major prion protein 1
21531054 10.1016/j.ejmech.2011.04.016 ADMET 1
24602904 10.1016/j.bmcl.2014.02.006 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine