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Compound Detail

CHEMBL14433

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CC(C)=CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14433
Phase Preclinical
Structure Type MOL
InChI Key TVRYPDXJQHTJIJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.24
ALogP
7
HBA
1
HBD
83.1
PSA (Ų)
0.67
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 C22H25N5O3
MW 407.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.09

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 5.22 5.22 6000.0 1
Unchecked
CHEMBL612545
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 6000.0 nM 5.22 Inhibitory activity against Prostaglandin G/H synthase in an in vitro rat neutro... 2496230
Unchecked IC50 = 37000.0 nM 4.43 Inhibition of guinea pig Phosphodiesterase 2496230

Literature References

PubMed DOI Target Context # Activities
2496230 10.1021/jm00125a029 Rattus norvegicus 10
2496230 10.1021/jm00125a029 ADMET 7
2496230 10.1021/jm00125a029 Unchecked 2
2496230 10.1021/jm00125a029 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine