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Compound Detail

CHEMBL87964

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CCCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87964
Phase Preclinical
Structure Type MOL
InChI Key HZRZZXFVGPKWLK-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.25
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O
MW 431.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

IC50 6 meas. best 8.74
Kd 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.74 8.72 1.8 3
Angiotensin II receptor
CHEMBL2094256
 Kd 8.7 8.7 2.0 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.0 8.0 10.0 2
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 1.8 nM 8.74 In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... 8355255
Type-1 angiotensin II receptor IC50 = 1.8 nM 8.74 Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (r... -
Angiotensin II receptor Kd = 1.995 nM 8.7 Antagonism of angiotensin-II mediated contraction of rabbit aortic rings express... 8340920
Type-1 angiotensin II receptor IC50 = 2.1 nM 8.68 In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII... 8355255
Type-1 angiotensin II receptor B IC50 = 10.0 nM 8.0 Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1... 8340920
Angiotensin II receptor (AT-1) type-1 IC50 = 10.0 nM 8.0 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in Rattus nor... -
Angiotensin II receptor (AT-1) type-1 IC50 = 10.0 nM 8.0 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in Rattus nor... -

Literature References

PubMed DOI Target Context # Activities
8355255 10.1021/jm00069a015 Type-1 angiotensin II receptor 2
- 10.1007/s00044-011-9622-4 Angiotensin II receptor (AT-1) type-1 2
- 10.1007/s00044-009-9197-5 Type-1 angiotensin II receptor 2
8340920 10.1021/jm00067a015 Type-1 angiotensin II receptor B 1
8340920 10.1021/jm00067a015 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine