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Compound Detail

CHEMBL4572747

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CCCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572747
Phase Preclinical
Structure Type MOL
InChI Key CIZCLRKDNWAISZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.00
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO5
MW 385.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.89

Activity Summary

EC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mesenteric artery
CHEMBL4296533
 EC50 5.42 5.42 3810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mesenteric artery EC50 = 3810.0 nM 5.42 Vasodilating activity in Wistar rat endothelium intact main mesenteric artery as... 31711783

Literature References

PubMed DOI Target Context # Activities
31711783 10.1016/j.bmcl.2019.126759 Mesenteric artery 4

Data from ChEMBL 36 via Core Engine