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Compound Detail

CHEMBL3182267

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CCC(CN)=C(c1ccccc1)c1ccccc1.Cl

Basic Information

ChEMBL ID CHEMBL3182267
Phase Preclinical
Structure Type MOL
InChI Key NFYYMNADTASPEE-UHFFFAOYSA-N
Parent Compound CHEMBL2104621
Active Moiety CHEMBL2104621
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.86
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.86
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 C17H20ClN
MW 273.81
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.97 4.97 10778.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10778.5 nM 4.97 PubChem BioAssay. insulin secretion from INS-1E cells in the presence of 5 mM gl... -

Data from ChEMBL 36 via Core Engine