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Compound Detail

CHEMBL2111719

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CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111719
Phase Preclinical
Structure Type MOL
InChI Key HPKGWRRIGXHJML-DZOOLQPHSA-N
Parent Compound CHEMBL112720
Active Moiety CHEMBL112720
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.28
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.58
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 C19H27ClN2O3S
MW 398.96
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 6.48 6.48 330.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 330.0 nM 6.48 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1700.0 nM 5.77 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221

Literature References

PubMed DOI Target Context # Activities
8295221 10.1021/jm00028a017 Rattus norvegicus 3
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine