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Compound Detail

CHEMBL13184

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CC(C)=CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13184
Phase Preclinical
Structure Type MOL
InChI Key PPYCQWCJEMWLIE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.31
ALogP
9
HBA
1
HBD
103.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O4
MW 421.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 2000.0 nM 5.7 In vitro inhibitory activity against Prostaglandin G/H synthase in rat neutrophi... 3086558

Literature References

PubMed DOI Target Context # Activities
3086558 10.1021/jm00156a032 Rattus norvegicus 36
3086558 10.1021/jm00156a032 ADMET 14
3086558 10.1021/jm00156a032 Cyclooxygenase 2
3086558 10.1021/jm00156a032 Polyunsaturated fatty acid 5-lipoxygenase 2

Data from ChEMBL 36 via Core Engine