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Compound Detail

CHEMBL24461

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Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24461
Phase Preclinical
Structure Type MOL
InChI Key LJGUZUROJOJEMI-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
16
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
4.41
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4S
MW 395.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

Ki 13 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 Ki 8.85 8.85 1.4 6
Endothelin-1 receptor
CHEMBL4566
 Ki 8.85 8.85 1.4 2
Endothelin receptor type B
CHEMBL4631
 Ki 5.72 5.72 1900.0 1
Endothelin receptor type B
CHEMBL1785
 Ki 4.73 4.73 18700.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1000.0 uM kg-1 Simiiformes
AUC 704.0 uM kg-1 Simiiformes
CL 2.6 mL.min-1.kg-1 Rattus norvegicus
CL 0.86 mL.min-1.kg-1 Simiiformes
Cmax 24000.0 nM Rattus norvegicus
Cmax 180000.0 nM Simiiformes
F 43.0 % Rattus norvegicus
F 71.0 % Primates
MRT 2.7 hr -
T1/2 2.0 hr Rattus norvegicus
T1/2 9.0 hr Cercopithecidae
T1/2 2.0 hr Rattus norvegicus
T1/2 8.3 hr Simiiformes
T1/2 8.7 hr Simiiformes
Tmax 0.4 hr Rattus norvegicus
Tmax 2.4 hr Simiiformes

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 1.4 nM 8.85 Compound was evaluated for its binding affinity towards human Endothelin A recep... 12190306
Endothelin-1 receptor Ki = 1.4 nM 8.85 Binding affinity towards Endothelin A receptor 15055997
Endothelin-1 receptor Ki = 1.4 nM 8.85 Inhibitory concentration against Endothelin A receptor 14998318
Endothelin-1 receptor Ki = 1.4 nM 8.85 Binding affinity to CHO cells stably expressing human Endothelin A receptor. 11844662
Endothelin-1 receptor Ki = 1.4 nM 8.85 Inhibitory activity against human endothelin A receptor expressed in CHO cells 12502366
Endothelin-1 receptor Ki = 1.4 nM 8.85 Inhibition of Human Endothelin A receptor expressed in CHO Cells. 10956219
Endothelin-1 receptor Ki = 1.4 nM 8.85 Binding affinity to ETA receptor 22931505
Endothelin-1 receptor Ki = 1.4 nM 8.85 Displacement of [125I]-ET1 from ETA receptor in A10 rat thoracic aorta smooth mu... 27321813
Endothelin receptor type B Ki = 1900.0 nM 5.72 Displacement of [125I]-ET1 from ETB receptor in rat cerebellum after 3 hrs by sc... 27321813
Endothelin receptor type B Ki = 18700.0 nM 4.73 Inhibitory concentration against endotheline ETB receptor 14998318
Endothelin receptor type B Ki = 18700.0 nM 4.73 Binding affinity to CHO cells stably expressing human Endothelin B receptor. 11844662
Endothelin receptor type B Ki = 18700.0 nM 4.73 Inhibitory activity against human endothelin B receptor expressed in CHO cells 12502366
Endothelin receptor type B Ki = 18700.0 nM 4.73 Inhibition of Human Endothelin B receptor expressed in CHO Cells. 10956219

Literature References

PubMed DOI Target Context # Activities
12502366 10.1021/jm020289q ADMET 11
12502366 10.1021/jm020289q Rattus norvegicus 5
12190306 10.1021/jm020138n Rattus norvegicus 4
15055997 10.1021/jm030528p Rattus norvegicus 2
15055997 10.1021/jm030528p ADMET 2
11844662 10.1016/s0960-894x(01)00791-0 Endothelin-1 receptor 2
27321813 10.1016/j.bmcl.2016.06.014 Endothelin receptor type B 1
12190306 10.1021/jm020138n Type-1 angiotensin II receptor B 1
12502366 10.1021/jm020289q No relevant target 1
12502366 10.1021/jm020289q Homo sapiens 1
12502366 10.1021/jm020289q Endothelin receptor type B 1
12502366 10.1021/jm020289q Oryctolagus cuniculus 1
12502366 10.1021/jm020289q Endothelin-1 receptor 1
11844662 10.1016/s0960-894x(01)00791-0 Endothelin receptor, ET-A/ET-B 1
11844662 10.1016/s0960-894x(01)00791-0 Endothelin receptor type B 1
14998318 10.1021/jm030480f Endothelin receptor type B 1
14998318 10.1021/jm030480f Endothelin-1 receptor 1
15055997 10.1021/jm030528p Endothelin receptor 1
15055997 10.1021/jm030528p Endothelin-1 receptor 1
12190306 10.1021/jm020138n Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine