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Compound Detail

CHEMBL113519

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CC(C)Cn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113519
Phase Preclinical
Structure Type MOL
InChI Key WSZXSZFRGVOFAU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.44
ALogP
5
HBA
0
HBD
51.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O3
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.20

Activity Summary

Ki 2 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.33 9.33 0.5 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 9.33 9.33 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.47 nM 9.33 Ability to displace [3H]quipazine binding to 5-hydroxytryptamine 3 receptor site... 1479589
Serotonin 3 (5-HT3) receptor Ki = 0.47 nM 9.33 Binding affinity towards [3H]quipazine labeled 5-hydroxytryptamine 3 receptor si... 8230119

Literature References

PubMed DOI Target Context # Activities
8230119 10.1021/jm00074a009 Rattus norvegicus 6
1479589 10.1021/jm00104a016 Serotonin 3 (5-HT3) receptor 2
8230119 10.1021/jm00074a009 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine