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Compound Detail

CHEMBL39959

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CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39959
Phase Preclinical
Structure Type MOL
InChI Key MLGCITBDCGSKQS-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
6.49
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.21
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 C31H38N4O4S
MW 562.74
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 8.82
Ki 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.82 8.82 1.5 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.82 8.82 1.5 2
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 IC50 8.82 8.82 1.5 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.68 8.68 2.1 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.42 8.42 3.8 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.38 8.3375 4.2 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 = 1.5 nM 8.82 Inhibitory concentration against Angiotensin II receptor, type 1 was measured th... 14998339
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 Inhibition of Angiotensin II receptor, type 1 8576904
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 Displacement of [125I]-[Sar1,Leu8]angiotensin II from human AT1 receptor express... 25699147
Unchecked IC50 = 1.5 nM 8.82 Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 rec... 26810314
Type-2 angiotensin II receptor Ki = 1.5 nM 8.82 Binding affinity to angiotensin II receptor (unknown origin) 26390077
Type-1 angiotensin II receptor IC50 = 2.1 nM 8.68 Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit a... -
Type-2 angiotensin II receptor IC50 = 3.8 nM 8.42 Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midb... -
Type-2 angiotensin II receptor IC50 = 4.2 nM 8.38 Binding affinity towards Angiotensin II receptor, type 2 was measured through di... 14998339
Type-2 angiotensin II receptor IC50 = 4.2 nM 8.38 Binding affinity to AT2 receptor (unknown origin) 25699147
Type-2 angiotensin II receptor IC50 = 4.2 nM 8.38 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Type-2 angiotensin II receptor IC50 = 6.1 nM 8.21 Inhibition of Angiotensin II receptor, type 2 8576904

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00017-0 Type-1 angiotensin II receptor 1
- 10.1016/0960-894X(96)00017-0 Type-2 angiotensin II receptor 1
14998339 10.1021/jm031031i Angiotensin II receptor (AT-1) type-1 1
14998339 10.1021/jm031031i Type-2 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1
25699147 10.1021/ml500427r Type-2 angiotensin II receptor 1
25699147 10.1021/ml500427r Type-1 angiotensin II receptor 1
26810314 10.1016/j.bmcl.2015.10.084 Type-2 angiotensin II receptor 1
26810314 10.1016/j.bmcl.2015.10.084 Unchecked 1
26390077 10.1021/acs.jmedchem.5b00982 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine