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Compound Detail

CHEMBL4440569

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COc1ccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440569
Phase Preclinical
Structure Type MOL
InChI Key XLCKQZNNCLYLFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.3
MW (Da)
4.11
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22BrN3O3
MW 456.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
fMet-Leu-Phe receptor
CHEMBL3359
 EC50 5.58 5.58 2630.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
fMet-Leu-Phe receptor EC50 = 2630.27 nM 5.58 Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as s... 31038950

Literature References

PubMed DOI Target Context # Activities
31038950 10.1021/acs.jmedchem.8b01912 fMet-Leu-Phe receptor 2
31038950 10.1021/acs.jmedchem.8b01912 N-formyl peptide receptor 2 2

Data from ChEMBL 36 via Core Engine