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Compound Detail

CHEMBL3085045

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CCc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085045
Phase Preclinical
Structure Type MOL
InChI Key IBTPITFWLATLDD-MUJYYYPQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
3.03
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
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 C17H23NO2
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.30

Activity Summary

IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 6.74 6.74 182.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 182.39 nM 6.74 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