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Compound Detail

CHEMBL4460558

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COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460558
Phase Preclinical
Structure Type MOL
InChI Key QXDDTSFDBMUCQY-PQSVRLDZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
0.86
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N2O5
MW 326.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.69

Activity Summary

IC50 1 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 IC50 7.56 7.56 27.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-formyl peptide receptor 2 IC50 = 27.8 nM 7.56 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