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Compound Detail

CHEMBL351431

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O=C1c2c(O)cccc2C(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351431
Phase Preclinical
Structure Type MOL
InChI Key UNYGXWPCGNCTAQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.4
MW (Da)
6.64
ALogP
5
HBA
3
HBD
86.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H19Cl2NO4
MW 504.37
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.08

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1300.0 nM 5.89 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... 11262091

Literature References

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

Data from ChEMBL 36 via Core Engine