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Compound Detail

CHEMBL3085041

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CC1(C)Cc2cc(Cl)cc(C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)N4)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085041
Phase Preclinical
Structure Type MOL
InChI Key FHVXINIOWPLEOC-WDNDVIMCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
3.49
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClNO3
MW 335.83
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.66

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 7.25 7.25 56.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 56.23 nM 7.25 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