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Compound Detail

CHEMBL333868

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CC(/C(=N/OCCCCC(=O)O)c1ccccc1)n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333868
Phase Preclinical
Structure Type MOL
InChI Key SJAQZNJEJWIJOZ-ZPHPHTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.12
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3
MW 315.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor IC50 = 73000.0 nM 4.14 In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 295... 7932586

Literature References

PubMed DOI Target Context # Activities
7932586 10.1021/jm00047a016 Thromboxane-A synthase 2
7932586 10.1021/jm00047a016 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine