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Compound Detail

CHEMBL4462922

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CCCCC[C@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462922
Phase Preclinical
Structure Type MOL
InChI Key VGXMROVCMLMHKD-ATNDNMNUSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.23
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N2O5
MW 506.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.38

Activity Summary

IC50 6 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 IC50 9.15 8.4917 0.7 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-formyl peptide receptor 2 IC50 = 0.7 nM 9.15 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 1.0 nM 9.0 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 1.0 nM 9.0 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 4.1 nM 8.39 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 12.0 nM 7.92 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 32.4 nM 7.49 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493

Literature References

PubMed DOI Target Context # Activities
30419493 10.1016/j.ejmech.2018.10.049 N-formyl peptide receptor 2 29
30419493 10.1016/j.ejmech.2018.10.049 Unchecked 7
30419493 10.1016/j.ejmech.2018.10.049 THP-1 7
30419493 10.1016/j.ejmech.2018.10.049 Mus musculus 4
30419493 10.1016/j.ejmech.2018.10.049 J774.1 2
30419493 10.1016/j.ejmech.2018.10.049 HEK293 1

Data from ChEMBL 36 via Core Engine