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Compound Detail

CHEMBL130453

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Cn1nc(-c2cncs2)c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130453
Phase Preclinical
Structure Type MOL
InChI Key KYHISOZRMVLEAX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.06
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.66
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 C12H9N3OS
MW 243.29
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL4028
 IC50 6.52 6.0 300.0 2
Thromboxane-A synthase
CHEMBL1835
 IC50 6.3 5.59 500.0 3
Cavia porcellus
CHEMBL369
 IC50 5.8 5.11 1584.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 300.0 nM 6.52 Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet 8258828
Thromboxane-A synthase IC50 = 500.0 nM 6.3 Tested in vitro against TXA2 synthetase inhibitory activity in human platelet 8258828
Cavia porcellus IC50 = 1584.89 nM 5.8 In vitro bronchodilatory activity in guinea pig isolated tracheal strips 8258828
Cavia porcellus IC50 = 1800.0 nM 5.75 In vitro inhibitory effect on the contraction of guinea pig tracheal strips was ... 8258828
Thromboxane-A synthase IC50 = 3300.0 nM 5.48 Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood 8258828
Thromboxane-A synthase IC50 = 3900.0 nM 5.41 Tested in vitro against TXA2 synthetase inhibitory activity in human microsome 8258828
Thromboxane-A synthase IC50 = 8700.0 nM 5.06 Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood 8258828
Cavia porcellus IC50 = 28000.0 nM 4.55 In vitro inhibitory effect on the spasmogen-contracted guinea pig tracheal strip... 8258828
Cavia porcellus IC50 = 46000.0 nM 4.34 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 8
8258828 10.1021/jm00077a009 Thromboxane-A synthase 7
8258828 10.1021/jm00077a009 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine