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Compound Detail

CHEMBL74476

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CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74476
Phase Preclinical
Structure Type MOL
InChI Key AEJPLKVXLXBIJD-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

661.8
MW (Da)
6.54
ALogP
8
HBA
2
HBD
139.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H43N5O6S
MW 661.82
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.62 9.62 0.2 3
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.62 8.62 2.4 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.4 8.4 4.0 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.24 nM 9.62 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabb... -
Type-1 angiotensin II receptor IC50 = 0.24 nM 9.62 Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in ... -
Type-1 angiotensin II receptor IC50 = 0.24 nM 9.62 Inhibition of Angiotensin II receptor, type 1 8576904
Type-2 angiotensin II receptor IC50 = 2.4 nM 8.62 In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain ... -
Type-2 angiotensin II receptor IC50 = 2.4 nM 8.62 In vitro for binding affinity against angiotensin II receptor type 2 in rat midb... -
Type-2 angiotensin II receptor IC50 = 2.4 nM 8.62 Inhibitory activity at Angiotensin II type 2 receptor. 8576904
Type-1 angiotensin II receptor IC50 = 4.0 nM 8.4 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat ... -
Type-2 angiotensin II receptor IC50 = 60.0 nM 7.22 In vivo inhibitory concentration against AT2 receptor of human adrenal membrane -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81126-4 Rattus norvegicus 6
- 10.1016/0960-894X(94)85036-4 Type-1 angiotensin II receptor 2
- 10.1016/0960-894X(94)85036-4 Type-2 angiotensin II receptor 2
- 10.1016/S0960-894X(01)81126-4 Canis familiaris 2
- 10.1016/S0960-894X(01)81126-4 Monkey 2
- 10.1016/S0960-894X(01)81126-4 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81126-4 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81126-4 Unchecked 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine