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Compound Detail

CHEMBL439837

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O=C1c2c(O)cccc2C(C(=O)Cc2ccc(-c3ccccc3)cc2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439837
Phase Preclinical
Structure Type MOL
InChI Key DHAYFOWCZQWXMF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
5.25
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20O4
MW 420.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.27

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2200.0 nM 5.66 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... 11262091

Literature References

PubMed DOI Target Context # Activities
11262091 10.1021/jm001073w ADMET 4
11262091 10.1021/jm001073w Unchecked 2
11262091 10.1021/jm001073w No relevant target 1

Data from ChEMBL 36 via Core Engine