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Compound Detail

CHEMBL4551559

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CCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551559
Phase Preclinical
Structure Type MOL
InChI Key PPSSTCSZVRFORP-DXKOXGKDSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.64
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N2O5
MW 354.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.70

Activity Summary

IC50 6 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 IC50 8.47 8.0383 3.4 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-formyl peptide receptor 2 IC50 = 3.4 nM 8.47 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 3.7 nM 8.43 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 4.3 nM 8.37 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 4.8 nM 8.32 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 40.3 nM 7.39 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 55.8 nM 7.25 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 28
30419493 10.1016/j.ejmech.2018.10.049 Unchecked 7

Data from ChEMBL 36 via Core Engine