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Compound Detail

CHEMBL189568

BULOXIBUTID
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CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189568
Name BULOXIBUTID
Phase Preclinical
Structure Type MOL
InChI Key XTEOJPUYZWEXFI-UHFFFAOYSA-N

Known Names

Buloxibutid C 21 C-21 C21 Compound 21 M-24 T2 agonist compound 21
5
Targets
18
Activities
2
Assay Types
5
PK Parameters
20
Publications
7
Known Names
1
Indications

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
Chirality Achiral

Extended Properties

Molecular Formula C23H29N3O4S2
MW 475.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.93

Indications

Pre-Eclampsia

Activity Summary

Ki 17 meas. best 9.4
IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin type II receptor
CHEMBL1163122
 Ki 9.4 9.4 0.4 3
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 9.4 9.0656 0.4 9
Type-1 angiotensin II receptor
CHEMBL5743
 Ki 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 IC50 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 Ki 9.4 9.4 0.4 3
Type-1 angiotensin II receptor
CHEMBL227
 Ki 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 30.0 % Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 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 = 0.4 nM 9.4 Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT... 15537354
Type-2 angiotensin II receptor Ki = 0.4 nM 9.4 Binding affinity to AT2R (unknown origin) assessed as inhibition constant 37683364
Unchecked Ki = 0.4 nM 9.4 Displacement of [125-I]-angiotensin II from AT2R in pig myometrial membrane asse... 35576659
Angiotensin type II receptor Ki = 0.4 nM 9.4 Displacement of [I125I]AngII form pig AT2 receptor myometrial membrane incubated... 35550979
Unchecked Ki = 0.4 nM 9.4 Displacement of [125I]Ang II from AT2 receptor in in pig uterus membranes 32030982
Type-2 angiotensin II receptor Ki = 0.4 nM 9.4 Binding affinity to AT2 receptor (unknown origin) 29969256
Type-2 angiotensin II receptor Ki = 0.4 nM 9.4 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Unchecked Ki = 0.4 nM 9.4 Displacement of [125I]-Ang II from AT2 receptor in pig uterus myometrial membran... 25699147
Type-2 angiotensin II receptor Ki = 0.4 nM 9.4 Binding affinity to AT2 receptor (unknown origin) 25313325
Angiotensin type II receptor Ki = 0.4 nM 9.4 Binding affinity to pig AT2 receptor 24388688
Angiotensin type II receptor Ki = 0.4 nM 9.4 Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane aft... 20493713
Type-2 angiotensin II receptor Ki = 0.4 nM 9.4 Binding affinity to AT2 receptor 20493713
Type-1 angiotensin II receptor Ki = 0.4 nM 9.4 Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane 18599297
Unchecked IC50 = 0.4 nM 9.4 Displacement of [125I]-Ang-2 from AT2 receptor in porcine myometrial membranes a... 24200932
Type-2 angiotensin II receptor Ki = 1.8 nM 8.74 Agonist activity at AT2 receptor in HEK293 cells 35550979
Type-2 angiotensin II receptor Ki = 3.6 nM 8.44 Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in H... 35576659
Type-2 angiotensin II receptor Ki = 9.8 nM 8.01 Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cel... 24388688
Type-1 angiotensin II receptor Ki = 10000.0 nM 5.0 Binding affinity to AT1 receptor (unknown origin) 29969256

Literature References

PubMed DOI Target Context # Activities
35550979 10.1016/j.bmc.2022.116790 ADMET 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
15537354 10.1021/jm049715t ADMET 2
15537354 10.1021/jm049715t NG108-15 2
15537354 10.1021/jm049715t Rattus norvegicus 2
24200932 10.1016/j.bmc.2013.10.017 Unchecked 2
20493713 10.1016/j.bmc.2010.03.064 Cytochrome P450 3A4 2
20493713 10.1016/j.bmc.2010.03.064 Cytochrome P450 2C9 2
35550979 10.1016/j.bmc.2022.116790 Unchecked 2
20493713 10.1016/j.bmc.2010.03.064 Angiotensin type II receptor 1
24388688 10.1016/j.bmcl.2013.12.040 Type-2 angiotensin II receptor 1
20493713 10.1016/j.bmc.2010.03.064 Cytochrome P450 2C19 1
20493713 10.1016/j.bmc.2010.03.064 Cytochrome P450 1A2 1
20493713 10.1016/j.bmc.2010.03.064 Unchecked 1
15537354 10.1021/jm049715t Angiotensin II receptor (AT-1) type-1 1
20493713 10.1016/j.bmc.2010.03.064 Type-2 angiotensin II receptor 1
20493713 10.1016/j.bmc.2010.03.064 Type-1 angiotensin II receptor 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor 1
37683364 10.1016/j.ejmech.2023.115762 Type-2 angiotensin II receptor 1
15537354 10.1021/jm049715t Unchecked 1

Data from ChEMBL 36 via Core Engine