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Compound Detail

CHEMBL288174

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CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288174
Phase Preclinical
Structure Type MOL
InChI Key RINPELQWLUGERM-UHFFFAOYSA-N
9
Targets
32
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

582.8
MW (Da)
6.80
ALogP
8
HBA
1
HBD
103.2
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 C30H38N4O4S2
MW 582.79
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.06

Activity Summary

IC50 18 meas. best 8.96
Ki 14 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.96 8.96 1.1 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.96 8.96 1.1 2
Type-1 angiotensin II receptor
CHEMBL227
 Ki 8.96 8.685 1.1 2
Type-1 angiotensin II receptor A
CHEMBL329
 Ki 8.96 8.5933 1.1 3
Unchecked
CHEMBL612545
 IC50 8.96 6.0167 1.1 3
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.7 8.7 2.0 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.7 8.7 2.0 4
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 8.7 8.5875 2.0 4
Type-1 angiotensin II receptor
CHEMBL5743
 Ki 8.7 8.7 2.0 1
Angiotensin type II receptor
CHEMBL1163122
 Ki 8.55 8.55 2.8 1
Unchecked
CHEMBL612545
 Ki 8.55 8.55 2.8 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 Ki 8.41 8.41 3.9 2
Plasmodium falciparum
CHEMBL364
 IC50 5.1 4.9833 7943.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 1.1 nM 8.96 Inhibition of Angiotensin II receptor, type 1 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 1.1 nM 8.96 Displacement of [125I]-Ang II from rat liver membrane angiotensin II type 1 (AT1... 15537354
Unchecked IC50 = 1.1 nM 8.96 Displacement of [125I]angiotensin 2 from rat AT1 receptor expressed in african g... 20493713
Type-1 angiotensin II receptor IC50 = 1.1 nM 8.96 Displacement of [125-I]-[Sar1, Ile8]-angiotensin II from AT1R (unknown origin) b... 35576659
Type-1 angiotensin II receptor A Ki = 1.1 nM 8.96 Displacement of [125]Ang2 from AT1 receptor in rat liver membrane 18599297
Type-1 angiotensin II receptor Ki = 1.1 nM 8.96 Displacement of 125I-[Sar1,Ile8]ANGII form AT1 receptor (unknown origin) 35550979
Angiotensin II receptor (AT-1) type-1 IC50 = 1.1 nM 8.96 Inhibitory concentration against Angiotensin II receptor, type 1 was measured th... 14998339
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 Displacement of [125I]angiotensin 2 from rat AT2 receptor expressed in african g... 20493713
Type-1 angiotensin II receptor Ki = 2.0 nM 8.7 Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane 18599297
Type-2 angiotensin II receptor Ki = 2.0 nM 8.7 Displacement of 125I-[Sar1,Ile8]ANGII form AT2 receptor (unknown origin) 35550979
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 Displacement of [125-I]-[Sar1, Ile8]-angiotensin II from AT2R (unknown origin) b... 35576659
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT... 15537354
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 Inhibition of Angiotensin II receptor, type 2 8576904
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 Inhibitory concentration against towards Angiotensin II receptor, type 2 was mea... 14998339
Type-2 angiotensin II receptor Ki = 2.8 nM 8.55 Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial mem... 14998339
Type-2 angiotensin II receptor Ki = 2.8 nM 8.55 Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT... 15537354
Unchecked Ki = 2.8 nM 8.55 Displacement of [125I]Ang II from AT2 receptor in in pig uterus membranes 32030982
Angiotensin type II receptor Ki = 2.8 nM 8.55 Displacement of [I125I]AngII form pig AT2 receptor myometrial membrane incubated... 35550979
Type-2 angiotensin II receptor Ki = 2.8 nM 8.55 Binding affinity to AT2R (unknown origin) assessed as inhibition constant 37683364
Angiotensin II receptor (AT-1) type-1 Ki = 3.9 nM 8.41 Binding affinity at Angiotensin II receptor, type 1 in rat liver membranes by [1... 14998339

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
14998339 10.1021/jm031031i Type-2 angiotensin II receptor 2
14998339 10.1021/jm031031i Angiotensin II receptor (AT-1) type-1 2
15537354 10.1021/jm049715t Angiotensin II receptor (AT-1) type-1 2
15537354 10.1021/jm049715t Type-2 angiotensin II receptor 2
37683364 10.1016/j.ejmech.2023.115762 Type-2 angiotensin II receptor 1
35550979 10.1016/j.bmc.2022.116790 Type-2 angiotensin II receptor 1
35550979 10.1016/j.bmc.2022.116790 Type-1 angiotensin II receptor 1
35550979 10.1016/j.bmc.2022.116790 Type-1 angiotensin II receptor A 1
35550979 10.1016/j.bmc.2022.116790 Angiotensin type II receptor 1
32030982 10.1021/acs.jmedchem.9b01780 Unchecked 1
32030982 10.1021/acs.jmedchem.9b01780 Type-1 angiotensin II receptor A 1
17417631 10.1038/nchembio873 Unchecked 1
20493713 10.1016/j.bmc.2010.03.064 Type-2 angiotensin II receptor 1
20493713 10.1016/j.bmc.2010.03.064 Unchecked 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor A 1
15537354 10.1021/jm049715t Unchecked 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine