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Compound Detail

CHEMBL95968

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CCCC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95968
Phase Preclinical
Structure Type MOL
InChI Key JLEPKLKMFMYJNX-UHFFFAOYSA-N
Parent Compound CHEMBL1179716
Active Moiety CHEMBL1179716
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
2.50
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36IN5O2
MW 529.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

Ki 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL5017
 Ki 7.18 7.18 66.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 66.3 nM 7.18 Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum u... 10425096

Literature References

PubMed DOI Target Context # Activities
10425096 10.1021/jm981098j 5-hydroxytryptamine receptor 4 3
10425096 10.1021/jm981098j Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine