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Compound Detail

CHEMBL512898

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COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512898
Phase Preclinical
Structure Type MOL
InChI Key NMDDEXFRYBASBH-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.0
MW (Da)
5.55
ALogP
5
HBA
1
HBD
40.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN4O
MW 432.96
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

EC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.0 6.5371 100.0 7
HT-22
CHEMBL614316
 EC50 6.21 5.63 620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 100.0 nM 7.0 Antiprion activity against scrapie prion protein RML infected mouse ScN2a cells ... 18556207
NON-PROTEIN TARGET EC50 = 100.0 nM 7.0 Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as... 21531054
NON-PROTEIN TARGET EC50 = 220.0 nM 6.66 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 22L infected mouse N167 cells a... 18556207
NON-PROTEIN TARGET EC50 = 420.0 nM 6.38 Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass... 21531054
HT-22 EC50 = 620.0 nM 6.21 Neuroprotective activity in mouse HT22 cells assessed as protection against glut... 24602904
NON-PROTEIN TARGET EC50 = 680.0 nM 6.17 Antiprion activity against human prion Fukuoka-1 infected mouse F3 cells assesse... 18556207
NON-PROTEIN TARGET EC50 = 680.0 nM 6.17 Antiprion activity against human prion protein Fukuoka-1 infected mouse F3 cells... 21531054
HT-22 EC50 = 8940.0 nM 5.05 Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay 24602904

Literature References

PubMed DOI Target Context # Activities
21531054 10.1016/j.ejmech.2011.04.016 MDCK 18
18556207 10.1016/j.bmc.2008.05.060 NON-PROTEIN TARGET 9
24602904 10.1016/j.bmcl.2014.02.006 HT-22 8
21531054 10.1016/j.ejmech.2011.04.016 NON-PROTEIN TARGET 6
24602904 10.1016/j.bmcl.2014.02.006 NON-PROTEIN TARGET 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

Data from ChEMBL 36 via Core Engine