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Compound Detail

CHEMBL3354784

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CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Cl)cc4)cnn3c21

Basic Information

ChEMBL ID CHEMBL3354784
Phase Preclinical
Structure Type MOL
InChI Key YTIMOVZKXDRWIW-RUZDIDTESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
5.04
ALogP
5
HBA
0
HBD
56.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN3O2
MW 431.92
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.57

Activity Summary

EC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5652
EC50 8.52 8.52 3.0 1
Glucose-dependent insulinotropic receptor
CHEMBL5263
EC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
25455488 10.1016/j.bmcl.2014.10.010 Glucose-dependent insulinotropic receptor 4
25455488 10.1016/j.bmcl.2014.10.010 Liver microsome 1

Data from ChEMBL 36 via Core Engine