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Compound Detail

CHEMBL220260

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c1ccc2cc(-c3ccc4ccccc4n3)ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220260
Phase Preclinical
Structure Type MOL
InChI Key CPSOVHYBPNJBNO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
4.45
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N2
MW 256.31
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ScN2a
CHEMBL613872
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ScN2a IC50 = 5.0 nM 8.3 Inhibition of PrP-res formation in mouse ScN2a cells relative to control 16987659
Unchecked IC50 = 250.0 nM 6.6 Inhibition of PrP-res formation in prion Fukuoka1 strain infected mouse N2a#58 c... 16987659

Literature References

PubMed DOI Target Context # Activities
16987659 10.1016/j.bmcl.2006.08.115 ScN2a 2
16987659 10.1016/j.bmcl.2006.08.115 Unchecked 1
16987659 10.1016/j.bmcl.2006.08.115 ADMET 1

Data from ChEMBL 36 via Core Engine