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Compound Detail

CHEMBL24322

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CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24322
Phase Preclinical
Structure Type MOL
InChI Key XUXPOYGCLABTCS-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

550.7
MW (Da)
5.51
ALogP
7
HBA
2
HBD
121.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34N8O2
MW 550.67
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL227
 IC50 10.0 10.0 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 10.0 10.0 0.1 4
Type-2 angiotensin II receptor
CHEMBL257
 IC50 5.35 5.35 4500.0 2
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II rec... -
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbi... -
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-... 8230109
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Inhibitory activity was evaluated against Angiotensin II receptor, type 1 in rab... 8576904
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Inhibitory concentration against angiotensin II receptor, type 1 16220969
Type-2 angiotensin II receptor IC50 = 4500.0 nM 5.35 Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane -
Type-2 angiotensin II receptor IC50 = 4500.0 nM 5.35 Binding affinity against Angiotensin II receptor type 2 from rat mid brain using... 8230109
Type-2 angiotensin II receptor IC50 = 4500.0 nM 5.35 Inhibitory concentration against angiotensin II receptor, type 2 16220969

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80335-2 Rattus norvegicus 13
- 10.1016/S0960-894X(00)80335-2 Angiotensin II receptor 3
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 2
- 10.1016/S0960-894X(00)80335-2 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(00)80335-2 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80517-5 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80517-5 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80517-5 Unchecked 1
8230109 10.1021/jm00073a024 Type-1 angiotensin II receptor 1
8230109 10.1021/jm00073a024 Type-2 angiotensin II receptor 1
8230109 10.1021/jm00073a024 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Rattus norvegicus 1
16220969 10.1021/jm058225d Type-1 angiotensin II receptor 1
16220969 10.1021/jm058225d Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine