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Compound Detail

CHEMBL2086892

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

Basic Information

ChEMBL ID CHEMBL2086892
Phase Preclinical
Structure Type MOL
InChI Key ZWDDUNMMFDVANI-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.07
ALogP
7
HBA
1
HBD
90.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O4S2
MW 475.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

Ki 8 meas. best 7.75
IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 7.75 7.042 17.8 5
Unchecked
CHEMBL612545
 Ki 7.75 7.73 17.8 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Homo sapiens
T1/2 1.167 hr Mus musculus
T1/2 1.167 hr Mus musculus
T1/2 0.2 hr Homo sapiens
T1/2 0.1667 hr Homo sapiens
T1/2 1.167 hr Mus musculus
T1/2 0.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor Ki = 17.8 nM 7.75 Binding affinity to AT2 receptor (unknown origin) 25313325
Unchecked Ki = 17.8 nM 7.75 Displacement of [125I]-Ang II from AT2 receptor in pig uterus myometrial membran... 25699147
Type-2 angiotensin II receptor Ki = 17.8 nM 7.75 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Unchecked Ki = 19.0 nM 7.72 Displacement of [125I]Ang 2 from pig uterus membrane AT2 receptor after 1.5 hrs ... 22248302
Unchecked Ki = 19.0 nM 7.72 Displacement of [Sar1-Ile5-Ile8]-Ang2 from Type-2 angiotensin 2 receptor AT2 in ... 29279275
Type-2 angiotensin II receptor Ki = 270.0 nM 6.57 Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 recep... 29279275
Type-2 angiotensin II receptor Ki = 270.0 nM 6.57 Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in... 33309749
Type-2 angiotensin II receptor Ki = 270.0 nM 6.57 Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed... 38199164
Cytochrome P450 2C9 IC50 = 2000.0 nM 5.7 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 33309749
Cytochrome P450 2B6 IC50 = 20000.0 nM 4.7 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 33309749

Literature References

PubMed DOI Target Context # Activities
38199164 10.1016/j.ejmech.2024.116122 ADMET 5
33309749 10.1016/j.bmc.2020.115859 ADMET 4
22248302 10.1021/jm2015099 NG108-15 2
29279275 10.1016/j.bmcl.2017.11.042 ADMET 2
22248302 10.1021/jm2015099 Unchecked 2
33309749 10.1016/j.bmc.2020.115859 Type-2 angiotensin II receptor 1
38199164 10.1016/j.ejmech.2024.116122 Type-1 angiotensin II receptor 1
35550979 10.1016/j.bmc.2022.116790 Type-1 angiotensin II receptor 1
33309749 10.1016/j.bmc.2020.115859 Cytochrome P450 3A4 1
33309749 10.1016/j.bmc.2020.115859 Cytochrome P450 2D6 1
33309749 10.1016/j.bmc.2020.115859 Cytochrome P450 2C9 1
33309749 10.1016/j.bmc.2020.115859 Cytochrome P450 2B6 1
25313325 10.1021/ml500278g Type-2 angiotensin II receptor 1
25699147 10.1021/ml500427r Unchecked 1
25313325 10.1021/ml500278g Type-1 angiotensin II receptor 1
29279275 10.1016/j.bmcl.2017.11.042 Unchecked 1
29279275 10.1016/j.bmcl.2017.11.042 Type-2 angiotensin II receptor 1
29279275 10.1016/j.bmcl.2017.11.042 Type-1 angiotensin II receptor 1
26810314 10.1016/j.bmcl.2015.10.084 Unchecked 1
26810314 10.1016/j.bmcl.2015.10.084 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine