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Compound Detail

CHEMBL73876

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CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73876
Phase Preclinical
Structure Type MOL
InChI Key RGVQQWBCJAHMTA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

663.8
MW (Da)
5.90
ALogP
8
HBA
2
HBD
139.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38FN5O6S
MW 663.77
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.49

Activity Summary

IC50 8 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.41 9.31 0.4 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.3 9.3 0.5 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.24 9.24 0.6 2
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.21 8.21 6.2 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.09 8.09 8.1 1

Pharmacokinetic Data

Parameter Value Units Species
F 23.0 % Rattus norvegicus
F 17.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.39 nM 9.41 In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain ... -
Type-2 angiotensin II receptor IC50 = 0.39 nM 9.41 Inhibitory activity at Angiotensin II type 2 receptor. 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 0.5 nM 9.3 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat ... -
Type-1 angiotensin II receptor IC50 = 0.57 nM 9.24 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabb... -
Type-1 angiotensin II receptor IC50 = 0.57 nM 9.24 Inhibition of Angiotensin II receptor, type 1 8576904
Type-2 angiotensin II receptor IC50 = 0.77 nM 9.11 In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane -
Type-2 angiotensin II receptor IC50 = 6.2 nM 8.21 In vivo inhibitory concentration against AT2 receptor of human adrenal membrane -
Type-1 angiotensin II receptor IC50 = 8.1 nM 8.09 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of huma... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(94)85036-4 Type-2 angiotensin II receptor 3
- 10.1016/0960-894X(94)85036-4 Type-1 angiotensin II receptor 2
- 10.1016/0960-894X(94)85036-4 Angiotensin II receptor 2
- 10.1016/0960-894X(94)85036-4 Rattus norvegicus 2
- 10.1016/0960-894X(94)85036-4 Canis familiaris 2
8576904 10.1021/jm9504722 ADMET 2
- 10.1016/0960-894X(94)85036-4 Unchecked 1
- 10.1016/0960-894X(94)85036-4 Angiotensin II receptor (AT-1) type-1 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Unchecked 1

Data from ChEMBL 36 via Core Engine