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Compound Detail

CHEMBL2086910

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CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086910
Phase Preclinical
Structure Type MOL
InChI Key KOVZOWCOIHNZDS-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
4.91
ALogP
8
HBA
1
HBD
107.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O5S2
MW 503.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.93

Activity Summary

Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.66 7.66 22.0 1
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 6.55 6.55 280.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.567 hr Mus musculus
T1/2 0.5 hr Homo sapiens
T1/2 0.5 hr Homo sapiens
T1/2 5.567 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 22.0 nM 7.66 Displacement of [125I]Ang 2 from pig uterus membrane AT2 receptor after 1.5 hrs ... 22248302
Type-2 angiotensin II receptor Ki = 280.0 nM 6.55 Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in... 33309749
Type-2 angiotensin II receptor Ki = 280.0 nM 6.55 Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed... 38199164

Literature References

PubMed DOI Target Context # Activities
22248302 10.1021/jm2015099 Unchecked 2
33309749 10.1016/j.bmc.2020.115859 ADMET 2
38199164 10.1016/j.ejmech.2024.116122 ADMET 2
33309749 10.1016/j.bmc.2020.115859 Type-2 angiotensin II receptor 1
38199164 10.1016/j.ejmech.2024.116122 Type-2 angiotensin II receptor 1
38199164 10.1016/j.ejmech.2024.116122 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine