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Compound Detail

CHEMBL119887

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O=C(O)CC/C=C\C[C@@H]1CN(Cc2cccnc2)C[C@@H]1c1ccccc1O

Basic Information

ChEMBL ID CHEMBL119887
Phase Preclinical
Structure Type MOL
InChI Key OKSUIOUMDPPHKG-OTQNLKPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.81
ALogP
4
HBA
2
HBD
73.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O3
MW 366.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.31

Activity Summary

Kd 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
Kd 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor Kd = 1584.89 nM 5.8 Antagonistic activity against TP-receptor by inhibition of U 46619-induced contr... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00021-2 Thromboxane A2 receptor 1
- 10.1016/0960-894X(96)00021-2 Cavia porcellus 1
- 10.1016/0960-894X(96)00021-2 Homo sapiens 1

Data from ChEMBL 36 via Core Engine