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Compound Detail

CHEMBL542941

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CN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)no1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542941
Phase Preclinical
Structure Type MOL
InChI Key FTWYSTKXOXSITF-UHFFFAOYSA-N
Parent Compound CHEMBL1191795
Active Moiety CHEMBL1191795
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
4.10
ALogP
5
HBA
1
HBD
62.4
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30ClN3O2
MW 367.92
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 6.14 6.14 730.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 730.0 nM 6.14 Evaluated in vitro for its inhibitory activity against Prostaglandin G/H synthas... 1433181
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 7700.0 nM 5.11 Evaluated in vitro for its inhibitory activity against 5-lipoxygenase 1433181

Literature References

PubMed DOI Target Context # Activities
1433181 10.1021/jm00098a015 Polyunsaturated fatty acid 5-lipoxygenase 1
1433181 10.1021/jm00098a015 Cyclooxygenase 1
1433181 10.1021/jm00098a015 Unchecked 1

Data from ChEMBL 36 via Core Engine