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Compound Detail

CHEMBL4536276

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CCCCC[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 CHEMBL4536276
Phase Preclinical
Structure Type MOL
InChI Key PLBGFBROZZUTKG-PHCFSIKCSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.42
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H34N2O5
MW 382.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.74

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 IC50 9.0 8.204 1.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 4.4 nM 8.36 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 5.1 nM 8.29 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 5.6 nM 8.25 Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as... 30419493
N-formyl peptide receptor 2 IC50 = 76.6 nM 7.12 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 HEK293 1
34138563 10.1021/acs.jmedchem.1c00403 THP-1 1

Data from ChEMBL 36 via Core Engine