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Compound Detail

CHEMBL5885526

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CC1=C(C)C(=O)C(CC[C@@](C)(O)CC/C=C(\C)CCC=C(F)F)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5885526
Phase Preclinical
Structure Type MOL
InChI Key NVZXIMLYWRXFDP-UNJYKCMZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
5.61
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30F2O3
MW 380.48
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.85

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 5.24 5.24 5760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 5760.0 nM 5.24 Lipoxygenase-15 Assay: Briefly, reactions were carried out in Corning 96 half-we... -

Data from ChEMBL 36 via Core Engine