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Compound Detail

CHEMBL2103772

RACECADOTRIL
🧪 Phase III
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🧪 Phase III
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2103772
Name RACECADOTRIL
Phase Phase III
Structure Type MOL
InChI Key ODUOJXZPIYUATO-UHFFFAOYSA-N
Therapeutic ✓ Yes
Active Moiety CHEMBL10247

Known Names

Acetorphan Hidrasec NSC-759828 Racecadotril Racecadotrilo Tiorfan Tiorfix
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
7
Known Names
2
Indications
1
Mechanisms

Molecular Properties

385.5
MW (Da)
2.98
ALogP
5
HBA
1
HBD
72.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product Prodrug
USAN Stem -tril

Extended Properties

Molecular Formula C21H23NO4S
MW 385.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neprilysin inhibitor INHIBITOR Neprilysin ✓ ✓

Indications

Diarrhea Diarrhea, Infantile

ATC Classification

A07XA04
racecadotril
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS

Activity Summary

IC50 4 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile salt export pump
CHEMBL6020
 IC50 4.69 4.69 20300.0 1
ATP-binding cassette sub-family C member 3
CHEMBL5918
 IC50 4.0 4.0 99000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile salt export pump IC50 = 20300.0 nM 4.69 Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as... 23956101
ATP-binding cassette sub-family C member 3 IC50 = 99000.0 nM 4.0 Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles asse... 23956101

Literature References

PubMed DOI Target Context # Activities
31158845 10.1038/s41586-019-1291-3 ADMET 54
- 10.5281/zenodo.13943903 ADMET 29
37468498 10.1038/s41467-023-40064-9 Bile acid receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
31158845 10.1038/s41586-019-1291-3 SGNH hydrolase-type esterase domain-containing protein 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
37468498 10.1038/s41467-023-40064-9 Androgen receptor 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Glucocorticoid receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Histamine H2 receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Peroxisome proliferator-activated receptor alpha 2
37468498 10.1038/s41467-023-40064-9 Oxysterols receptor LXR-alpha 2

Data from ChEMBL 36 via Core Engine