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Compound Detail

CHEMBL3220527

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O=S(=O)(C1CCC1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1

Basic Information

ChEMBL ID CHEMBL3220527
Phase Preclinical
Structure Type MOL
InChI Key INHMWEISNCPDFT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.61
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
IC50 7.35 7.35 45.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
IC50 6.21 6.21 614.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20146A Fatty-acid amide hydrolase 1 2

Data from ChEMBL 36 via Core Engine