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Compound Detail

CHEMBL87778

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

Basic Information

ChEMBL ID CHEMBL87778
Phase Preclinical
Structure Type MOL
InChI Key STODEQQYGGTXOS-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.08
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
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 -1.34

Activity Summary

IC50 9 meas. best 8.74
Kd 2 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 8.9 8.9 1.3 1
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 8.86 8.86 1.4 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.74 8.53 1.8 4
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 8.3 8.295 5.0 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.29 8.29 5.1 2
Unchecked
CHEMBL612545
 IC50 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 1.259 nM 8.9 Antagonism of angiotensin-II mediated contraction of rabbit aortic rings express... 8340920
Type-1 angiotensin II receptor Kd = 1.38 nM 8.86 Antagonist activity at angiotensin AT1 receptor in rabbit aorta assessed as redu... 21071232
Type-1 angiotensin II receptor IC50 = 1.8 nM 8.74 In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII... 8355255
Type-1 angiotensin II receptor IC50 = 2.9 nM 8.54 In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... 8355255
Type-1 angiotensin II receptor IC50 = 2.9 nM 8.54 Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (r... -
Type-1 angiotensin II receptor B IC50 = 5.0 nM 8.3 Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, typ... -
Type-1 angiotensin II receptor IC50 = 5.0 nM 8.3 In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII... 8355255
Type-1 angiotensin II receptor B IC50 = 5.1 nM 8.29 Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1... 8340920
Unchecked IC50 = 5.1 nM 8.29 Antagonist activity at angiotensin AT1 receptor in rat uterine membranes 21071232
Angiotensin II receptor (AT-1) type-1 IC50 = 5.1 nM 8.29 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in Rattus nor... -
Angiotensin II receptor (AT-1) type-1 IC50 = 5.1 nM 8.29 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 3
8355255 10.1021/jm00069a015 Rattus norvegicus 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
- 10.1016/S0960-894X(01)80290-0 Type-1 angiotensin II receptor B 1
8340920 10.1021/jm00067a015 Type-1 angiotensin II receptor B 1
8340920 10.1021/jm00067a015 Angiotensin II receptor 1
8340920 10.1021/jm00067a015 Rattus norvegicus 1
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Unchecked 1

Data from ChEMBL 36 via Core Engine