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Compound Detail

CHEMBL46102

ROXATIDINE ACETATE
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CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46102
Name ROXATIDINE ACETATE
Phase Preclinical
Structure Type MOL
InChI Key SMTZFNFIKUPEJC-UHFFFAOYSA-N
Active Moiety CHEMBL4802233

Known Names

Pifatidine Roxatidine acetate
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

348.4
MW (Da)
2.12
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Prodrug
USAN Stem -tidine
USAN Year 1989

Extended Properties

Molecular Formula C19H28N2O4
MW 348.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.29

Activity Summary

Kd 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 Kd 7.41 7.41 38.9 1
Histamine H2 receptor
CHEMBL1941
 Kd 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Kd = 38.9 nM 7.41 Histamine H2 receptor antagonistic activity on the isolated spontaneously beatin... 12729649
Histamine H2 receptor Kd = 251.19 nM 6.6 Negative logarithm of the drug concentration against H2 histamine receptor 16220969

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 82
31158845 10.1038/s41586-019-1291-3 ADMET 82
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
31158845 10.1038/s41586-019-1291-3 Lipolytic enzyme, G-D-S-L family 4
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
31158845 10.1038/s41586-019-1291-3 SGNH hydrolase-type esterase domain-containing protein 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31158845 10.1038/s41586-019-1291-3 Acylhydrolase 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
31158845 10.1038/s41586-019-1291-3 Acetyl esterase (Acetylxylosidase) 2
31158845 10.1038/s41586-019-1291-3 GDSL-like protein 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2

Data from ChEMBL 36 via Core Engine