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Compound Detail

CHEMBL93907

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CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93907
Phase Preclinical
Structure Type MOL
InChI Key MYTHJYFDPXKFIJ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

706.6
MW (Da)
6.87
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33Cl2N5O5S
MW 706.65
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.96 9.96 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.77 9.77 0.2 6
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.6 8.5575 2.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.11 nM 9.96 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.17 nM 9.77 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 0.17 nM 9.77 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.17 nM 9.77 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... -
Type-1 angiotensin II receptor IC50 = 0.1702 nM 9.77 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.17 nM 9.77 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.17 nM 9.77 Antagonist activity at AT1 receptor in rabbit aorta membranes -
Type-2 angiotensin II receptor IC50 = 2.5 nM 8.6 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-2 angiotensin II receptor IC50 = 2.5 nM 8.6 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 2.5 nM 8.6 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... -
Type-2 angiotensin II receptor IC50 = 3.7 nM 8.43 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905

Literature References

PubMed DOI Target Context # Activities
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 2
7562905 10.1021/jm00019a004 Angiotensin II receptor 2
- 10.1007/s00044-011-9815-x Type-1 angiotensin II receptor 2
7799397 10.1021/jm00052a006 Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-2 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1
- 10.1016/S0960-894X(01)80595-3 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Unchecked 1
- 10.1007/s00044-013-0831-x Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine