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Compound Detail

CHEMBL219504

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CC(=O)Nc1ccc(CN2CCOC3(C2)CC(C)(C)Oc2ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219504
Phase Preclinical
Structure Type MOL
InChI Key JFBYVLKCRUGLMS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.93
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O3
MW 380.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 4.88 4.88 13182.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 13182.57 nM 4.88 Vasorelaxation activity on KCl-induced contractile tone in Wistar rat thoracic a... 17181142
Aorta IC50 = 13182.57 nM 4.88 Vasorelaxation activity in Wistar rat thoracic aortic ring assessed as inhibitio... 18925735

Literature References

PubMed DOI Target Context # Activities
17181142 10.1021/jm061228l Rattus norvegicus 4
17181142 10.1021/jm061228l Aorta 2
18925735 10.1021/jm800956g Rattus norvegicus 2
18925735 10.1021/jm800956g Aorta 2
19595602 10.1016/j.bmc.2009.06.028 Heart 1

Data from ChEMBL 36 via Core Engine