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Compound Detail

CHEMBL3085052

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COc1cc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085052
Phase Preclinical
Structure Type MOL
InChI Key DJIVYOZJUUNZBB-BTTYYORXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.49
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H25NO5
MW 335.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.60

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 6.64 6.64 230.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 230.67 nM 6.64 Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex... 15566307

Literature References

PubMed DOI Target Context # Activities
15566307 10.1021/jm040814g Serotonin 3 (5-HT3) receptor 2
15566307 10.1021/jm040814g Unchecked 1

Data from ChEMBL 36 via Core Engine