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Compound Detail

CHEMBL267458

BMS-182874
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Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267458
Name BMS-182874
Phase Preclinical
Structure Type MOL
InChI Key MJRGSRRZKSJHOE-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.31
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O3S
MW 345.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 8.24
Ki 5 meas. best 7.32
Kd 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 8.24 7.084 5.8 5
Endothelin-1 receptor
CHEMBL4566
 IC50 7.82 7.82 15.0 2
Endothelin-1 receptor
CHEMBL252
 Ki 7.32 7.29 48.0 4
Endothelin-1 receptor
CHEMBL4566
 Ki 7.26 7.26 55.0 1
Oryctolagus cuniculus
CHEMBL374
 Kd 7.09 7.09 81.3 1
Endothelin receptor type B
CHEMBL1785
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus
T1/2 - hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 5.8 nM 8.24 Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membra... -
Endothelin-1 receptor IC50 = 15.0 nM 7.82 Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smo... 7731020
Endothelin-1 receptor IC50 = 15.0 nM 7.82 Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoraci... 7861414
Endothelin-1 receptor Ki = 48.0 nM 7.32 Tested for binding affinity for human Endothelin A receptor by measuring its abi... 9703472
Endothelin-1 receptor Ki = 48.0 nM 7.32 Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... 8676339
Endothelin-1 receptor IC50 = 50.12 nM 7.3 Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor 9083490
Endothelin-1 receptor Ki = 55.0 nM 7.26 Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thora... 9857090
Endothelin-1 receptor Ki = 55.0 nM 7.26 Binding affinity towards ET1 receptor was determined in A10 cells 8308857
Endothelin-1 receptor Ki = 55.0 nM 7.26 Inhibition of Human Endothelin A receptor expressed in CHO Cells. 10956219
Oryctolagus cuniculus Kd = 81.28 nM 7.09 Functional vascular ET-1 antagonism was determined in rabbit aorta rings with in... 8667356
Endothelin-1 receptor IC50 = 150.0 nM 6.82 Inhibitory concentration against Endothelin A receptor 14998318
Endothelin-1 receptor IC50 = 150.0 nM 6.82 Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells 8308857
Endothelin-1 receptor IC50 = 570.0 nM 6.24 Antagonism of ET-1 induced increase in intracellular Ca+2 in vsm-A10 cells 8308857
Endothelin receptor type B IC50 = 14000.0 nM 4.85 Binding affinity against human ETB receptor in transfected COS 7 cell membrane p... -

Literature References

PubMed DOI Target Context # Activities
8308857 10.1021/jm00029a001 Endothelin-1 receptor 5
9083490 10.1021/jm9604585 Rattus norvegicus 5
8667356 10.1021/jm960274q Endothelin receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
9857090 10.1021/jm970872k Endothelin-1 receptor 2
9703472 10.1021/jm980217s ADMET 2
9083490 10.1021/jm9604585 Endothelin-1 receptor 2
9083490 10.1021/jm9604585 ADMET 1
14998318 10.1021/jm030480f Endothelin-1 receptor 1
9703472 10.1021/jm980217s Endothelin-1 receptor 1
9703472 10.1021/jm980217s Endothelin receptor type B 1
- 10.1016/0960-894X(96)00441-6 Endothelin receptor type B 1
8676339 10.1021/jm9505369 Endothelin-1 receptor 1
8676339 10.1021/jm9505369 Endothelin receptor type B 1
7731020 10.1021/jm00008a013 Endothelin-1 receptor 1
7731020 10.1021/jm00008a013 Oryctolagus cuniculus 1
7861414 10.1021/jm00004a012 Endothelin-1 receptor 1
- 10.1016/0960-894X(96)00441-6 Endothelin-1 receptor 1
9857090 10.1021/jm970872k Endothelin receptor type B 1
8667356 10.1021/jm960274q Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine