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Compound Detail

CHEMBL1761455

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Cc1c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N

Basic Information

ChEMBL ID CHEMBL1761455
Phase Preclinical
Structure Type MOL
InChI Key OZRJTNXVIRAQAD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.92
ALogP
7
HBA
0
HBD
70.6
PSA (Ų)
0.33
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 C27H24N6S
MW 464.60
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.62

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
IC50 8.7 8.7 2.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21392988 10.1016/j.bmcl.2011.02.052 Fatty-acid amide hydrolase 1 2
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine