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Compound Detail

CHEMBL418893

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CCCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418893
Phase Preclinical
Structure Type MOL
InChI Key DJNJEDWZHSSVAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.78
ALogP
7
HBA
1
HBD
101.0
PSA (Ų)
0.37
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 C26H24N8
MW 448.53
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 6.68 6.68 209.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 209.0 nM 6.68 Inhibitory concentration against binding of [125I]angiotensin II to rat liver ex... 8360871

Literature References

PubMed DOI Target Context # Activities
8360871 10.1021/jm00068a002 Angiotensin II receptor (AT-1) type-1 1
8360871 10.1021/jm00068a002 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine