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Compound Detail

CHEMBL100671

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CO/C(O)=C1\C(C)=NC(C)=C(C(C)=O)C1c1cccc(-n2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100671
Phase Preclinical
Structure Type MOL
InChI Key FRVBKZVCEMKYGW-CZIZESTLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.71
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O3
MW 351.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL4028
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 260.0 nM 6.58 In vitro inhibition of thromboxane B2 production in rat whole blood. 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