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Compound Detail

CHEMBL190204

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COc1ccccc1-c1nc2c(Cl)cccc2c(=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190204
Phase Preclinical
Structure Type MOL
InChI Key WXBBCNQEAMPEAD-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.7
MW (Da)
3.52
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10ClNO3
MW 287.70
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.72 4.7733 1910.0 6
Neutrophil
CHEMBL613710
 IC50 5.72 5.36 1910.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1910.0 nM 5.72 Inhibitory concentration against neutrophil elastase release induced by FMLP (fo... 15878278
Neutrophil IC50 = 1910.0 nM 5.72 Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP-in... 20417587
Homo sapiens IC50 = 10030.0 nM 5.0 Inhibitory concentration against superoxide anion (O2-) generation in human neut... 15878278
Neutrophil IC50 = 10030.0 nM 5.0 Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP-in... 20417587
Homo sapiens IC50 = 14800.0 nM 4.83 Inhibitory concentration for anti-platelet aggregation induced by thrombin at 0.... 15878278
Homo sapiens IC50 = 25400.0 nM 4.59 Inhibitory concentration for anti-platelet aggregation induced by arachidonic ac... 15878278
Homo sapiens IC50 = 44900.0 nM 4.35 Inhibitory concentration for anti-platelet aggregation induced by collagen at 10... 15878278
Homo sapiens IC50 = 70300.0 nM 4.15 Inhibitory concentration for anti-platelet aggregation induced by platelet activ... 15878278

Literature References

PubMed DOI Target Context # Activities
15878278 10.1016/j.bmcl.2005.03.104 Homo sapiens 6
20417587 10.1016/j.ejmech.2010.03.046 Neutrophil 2

Data from ChEMBL 36 via Core Engine