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Compound Detail

CHEMBL2165326

APROCITENTAN
💊 Approved Drug
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💊 Approved Drug
NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165326
Name APROCITENTAN
Phase Approved
Structure Type MOL
InChI Key DKULOVKANLVDEA-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Act-132577 Aprocitentan Jeraygo Macitentan metabolite m6 Tryvio
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
5
Known Names
4
Indications
1
Mechanisms

Molecular Properties

546.2
MW (Da)
2.53
ALogP
8
HBA
2
HBD
142.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2024
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Black Box Warning First in Class
USAN Stem -entan
USAN Year 2018

Extended Properties

Molecular Formula C16H14Br2N6O4S
MW 546.20
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Endothelin receptor, ET-A/ET-B antagonist ANTAGONIST Endothelin receptor, ET-A/ET-B ✓ ✓

Indications

Hypertension Essential Hypertension Kidney Diseases Liver Diseases

ATC Classification

C02KN01
aprocitentan
Level 1: CARDIOVASCULAR SYSTEM
Level 2: ANTIHYPERTENSIVES

Drug Warnings

Black Box Warning
General Warning
Country: United States

Activity Summary

IC50 4 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 8.47 8.47 3.4 2
Endothelin receptor type B
CHEMBL1785
 IC50 6.01 6.01 987.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 3.4 nM 8.47 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... 22862294
Endothelin-1 receptor IC50 = 3.4 nM 8.47 Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membra... 27321813
Endothelin receptor type B IC50 = 987.0 nM 6.01 Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells a... 22862294
Endothelin receptor type B IC50 = 987.0 nM 6.01 Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membra... 27321813

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22862294 10.1021/jm3009103 Endothelin receptor type B 1
22862294 10.1021/jm3009103 Endothelin-1 receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
27321813 10.1016/j.bmcl.2016.06.014 Endothelin-1 receptor 1
27321813 10.1016/j.bmcl.2016.06.014 Endothelin receptor type B 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine