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Compound Detail

CHEMBL3798476

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N#Cc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798476
Phase Preclinical
Structure Type MOL
InChI Key QSVOJCHONNVSSS-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.26
ALogP
7
HBA
0
HBD
87.8
PSA (Ų)
0.53
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 C25H22N4O3S
MW 458.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

Ki 2 meas. best 10.89
IC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 10.89 10.89 0.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 0.013 nM 10.89 Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transme... 27130358
Fatty-acid amide hydrolase 1 Ki = 0.0128 nM 10.89 Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transme... 27130358
Fatty-acid amide hydrolase 1 IC50 = 0.14 nM 9.85 Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transme... 27130358

Literature References

PubMed DOI Target Context # Activities
27130358 10.1016/j.bmcl.2016.02.061 Fatty-acid amide hydrolase 1 6
27130358 10.1016/j.bmcl.2016.02.061 Mus musculus 2

Data from ChEMBL 36 via Core Engine