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Compound Detail

CHEMBL48242

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CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48242
Phase Preclinical
Structure Type MOL
InChI Key FLOKGHWIQFCIJW-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.97
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.34
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 C26H24N6O2
MW 452.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 10.26 10.26 0.1 1
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 6.26 6.26 550.0 4
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.055 nM 10.26 Antagonist activity at angiotensin AT1 receptor in rabbit aortic strip assessed ... 21071232
Unchecked IC50 = 550.0 nM 6.26 In vitro for inhibition of specific binding of [125I]-angiotensin II (0.02 nM) t... 8510105
Type-1 angiotensin II receptor IC50 = 550.0 nM 6.26 Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adr... 8340921
Unchecked IC50 = 550.0 nM 6.26 Inhibition of specific binding of [125I]angiotensin II (0.2 nM) to angiotensin I... 8978851
Type-1 angiotensin II receptor IC50 = 550.0 nM 6.26 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in bovine adr... 21071232
Type-1 angiotensin II receptor IC50 = 550.81 nM 6.26 Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos ta... -
Type-1 angiotensin II receptor IC50 = 550.0 nM 6.26 Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos ta... -

Literature References

PubMed DOI Target Context # Activities
8360879 10.1021/jm00068a011 Angiotensin II receptor 5
8340921 10.1021/jm00067a016 Angiotensin II receptor 3
8360879 10.1021/jm00068a011 Rattus norvegicus 3
8978851 10.1021/jm960547h Angiotensin II receptor 2
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 2
- 10.1007/s00044-009-9182-z Type-1 angiotensin II receptor 2
8510105 10.1021/jm00064a011 Unchecked 1
8510105 10.1021/jm00064a011 Angiotensin II receptor 1
8340921 10.1021/jm00067a016 Type-1 angiotensin II receptor 1
8340921 10.1021/jm00067a016 Rattus norvegicus 1
8978851 10.1021/jm960547h Unchecked 1

Data from ChEMBL 36 via Core Engine