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Compound Detail

CHEMBL40324

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C[N+]1(C)CCC(C(=O)c2c[nH]c3ccccc23)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40324
Phase Preclinical
Structure Type MOL
InChI Key ZJDKZPIMMRVVRJ-UHFFFAOYSA-N
Parent Compound CHEMBL1178771
Active Moiety CHEMBL1178771
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
2.84
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.65
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 C16H21IN2O
MW 384.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.06

Activity Summary

Kd 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Kd 9.2 9.2 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Kd = 0.631 nM 9.2 Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart 2342053

Literature References

PubMed DOI Target Context # Activities
2342053 10.1021/jm00168a011 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine