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Compound Detail

CHEMBL191084

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Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191084
Phase Preclinical
Structure Type MOL
InChI Key KZYHORAOHSXDGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.57
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.69
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 C24H28N4O
MW 388.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

Ki 1 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.26 9.26 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.55 nM 9.26 Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat corti... 15887964

Literature References

PubMed DOI Target Context # Activities
15887964 10.1021/jm0493461 Serotonin 3 (5-HT3) receptor 1
15887964 10.1021/jm0493461 Acetylcholinesterase 1
15887964 10.1021/jm0493461 Cholinesterase 1

Data from ChEMBL 36 via Core Engine