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Compound Detail

CHEMBL318342

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CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(-n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318342
Phase Preclinical
Structure Type MOL
InChI Key CRNIOQZXORLTLC-DYTRJAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.07
ALogP
7
HBA
1
HBD
85.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O4
MW 395.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 23000.0 nM 4.64 Inhibition of K+ induced contractions of the isolated guinea pig ileum. 8411014

Literature References

PubMed DOI Target Context # Activities
8411014 10.1021/jm00072a017 Thromboxane-A synthase 1
8411014 10.1021/jm00072a017 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine