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Compound Detail

CHEMBL335687

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CCn1nc(-c2cccnc2)c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335687
Phase Preclinical
Structure Type MOL
InChI Key SSNUPBSCHCYXHG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.48
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O
MW 251.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.76

Activity Summary

IC50 9 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL4028
 IC50 5.89 5.83 1300.0 2
Cavia porcellus
CHEMBL369
 IC50 5.88 5.065 1318.3 4
Thromboxane-A synthase
CHEMBL1835
 IC50 5.8 5.33 1600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 1300.0 nM 5.89 Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet 8258828
Cavia porcellus IC50 = 1318.26 nM 5.88 In vitro bronchodilatory activity in guinea pig isolated tracheal strips 8258828
Thromboxane-A synthase IC50 = 1600.0 nM 5.8 Tested in vitro against TXA2 synthetase inhibitory activity in human microsome 8258828
Cavia porcellus IC50 = 1600.0 nM 5.8 In vitro inhibitory effect on the contraction of guinea pig tracheal strips was ... 8258828
Thromboxane-A synthase IC50 = 1700.0 nM 5.77 Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood 8258828
Thromboxane-A synthase IC50 = 2300.0 nM 5.64 Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood 8258828
Thromboxane-A synthase IC50 = 27900.0 nM 4.55 Tested in vitro against TXA2 synthetase inhibitory activity in human platelet 8258828
Cavia porcellus IC50 = 46000.0 nM 4.34 In vitro inhibitory effect on the spasmogen-contracted guinea pig tracheal strip... 8258828
Cavia porcellus IC50 = 57000.0 nM 4.24 In vitro inhibitory effect on the spasmogen-contracted guinea pig tracheal strip... 8258828

Literature References

PubMed DOI Target Context # Activities
8258828 10.1021/jm00077a009 Cavia porcellus 9
8258828 10.1021/jm00077a009 Thromboxane-A synthase 7
8258828 10.1021/jm00077a009 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine