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Compound Detail

CHEMBL129318

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O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129318
Phase Preclinical
Structure Type MOL
InChI Key AHOUTSAYQYMPQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.78
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26O5
MW 454.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 190.0 nM 6.72 Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... 8831761

Literature References

PubMed DOI Target Context # Activities
8831761 10.1021/jm960301c Homo sapiens 1

Data from ChEMBL 36 via Core Engine