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Compound Detail

CHEMBL5595034

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COc1ccc2[nH]cc(CCNC(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1

Basic Information

ChEMBL ID CHEMBL5595034
Phase Preclinical
Structure Type MOL
InChI Key UKENSVOZSPDNJS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.42
ALogP
5
HBA
2
HBD
106.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O5
MW 355.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
IC50 5.54 5.54 2850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 2850.0 nM 5.54 Inhibition of human FAAH by fluorescence-based cayman assay 38325006

Literature References

PubMed DOI Target Context # Activities
38325006 10.1016/j.ejmech.2024.116208 Transient receptor potential cation channel subfamily V member 1 1
38325006 10.1016/j.ejmech.2024.116208 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine