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Compound Detail

CHEMBL190610

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O=c1oc(-c2ccccc2Br)nc2c(Cl)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190610
Phase Preclinical
Structure Type MOL
InChI Key HMEKOSMATPNERW-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.6
MW (Da)
4.27
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7BrClNO2
MW 336.57
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.77 4.9133 1690.0 6
Neutrophil
CHEMBL613710
 IC50 5.77 5.475 1690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1690.0 nM 5.77 Inhibitory concentration against neutrophil elastase release induced by FMLP (fo... 15878278
Neutrophil IC50 = 1690.0 nM 5.77 Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP-in... 20417587
Homo sapiens IC50 = 6560.0 nM 5.18 Inhibitory concentration against superoxide anion (O2-) generation in human neut... 15878278
Neutrophil IC50 = 6560.0 nM 5.18 Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP-in... 20417587
Homo sapiens IC50 = 7100.0 nM 5.15 Inhibitory concentration for anti-platelet aggregation induced by thrombin at 0.... 15878278
Homo sapiens IC50 = 10200.0 nM 4.99 Inhibitory concentration for anti-platelet aggregation induced by arachidonic ac... 15878278
Homo sapiens IC50 = 47000.0 nM 4.33 Inhibitory concentration for anti-platelet aggregation induced by collagen at 10... 15878278
Homo sapiens IC50 = 87500.0 nM 4.06 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