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Compound Detail

CHEMBL290214

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CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290214
Phase Preclinical
Structure Type MOL
InChI Key SRCIRAKBWHTYIX-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

640.8
MW (Da)
7.14
ALogP
8
HBA
1
HBD
112.4
PSA (Ų)
0.14
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 C36H40N4O5S
MW 640.81
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.85 8.85 1.4 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.85 8.85 1.4 1
Type-1 angiotensin II receptor A
CHEMBL329
 IC50 8.85 8.85 1.4 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 7.0 7.0 101.0 3
Unchecked
CHEMBL612545
 IC50 7.0 7.0 101.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 1.4 nM 8.85 Inhibitory concentration against Angiotensin II receptor, type 1 was measured th... 14998339
Type-1 angiotensin II receptor IC50 = 1.4 nM 8.85 Inhibition of Angiotensin II receptor, type 1 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 1.4 nM 8.85 Displacement of [125I]-Ang II from rat liver membrane angiotensin II type 1 (AT1... 15537354
Type-1 angiotensin II receptor A IC50 = 1.4 nM 8.85 Displacement of [125I]Ang II from AT1 receptor in rat liver membranes 32030982
Type-2 angiotensin II receptor IC50 = 101.0 nM 7.0 Binding affinity towards Angiotensin II receptor, type 2 was measured through di... 14998339
Type-2 angiotensin II receptor IC50 = 101.0 nM 7.0 Inhibition of Angiotensin II receptor, type 2 8576904
Type-2 angiotensin II receptor IC50 = 101.0 nM 7.0 Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT... 15537354
Unchecked IC50 = 101.0 nM 7.0 Displacement of [125I]Ang II from AT2 receptor in in pig uterus membranes 32030982

Literature References

PubMed DOI Target Context # Activities
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
15537354 10.1021/jm049715t Angiotensin II receptor (AT-1) type-1 1
15537354 10.1021/jm049715t Type-2 angiotensin II receptor 1
32030982 10.1021/acs.jmedchem.9b01780 Type-1 angiotensin II receptor A 1
32030982 10.1021/acs.jmedchem.9b01780 Unchecked 1

Data from ChEMBL 36 via Core Engine