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Compound Detail

CHEMBL5283998

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COc1cccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283998
Phase Preclinical
Structure Type MOL
InChI Key JQMCPEBDJPMQGI-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.00
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O3
MW 411.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.49

Activity Summary

EC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
fMet-Leu-Phe receptor
CHEMBL3359
 EC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
fMet-Leu-Phe receptor EC50 = 1258.93 nM 5.9 Agonist activity at human recombinant FPR1 stably transfected in Flp-In-CHO cell... 33486199

Literature References

PubMed DOI Target Context # Activities
33486199 10.1016/j.ejmech.2021.113167 fMet-Leu-Phe receptor 4
33486199 10.1016/j.ejmech.2021.113167 N-formyl peptide receptor 2 4

Data from ChEMBL 36 via Core Engine