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Compound Detail

CHEMBL1771088

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CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1

Basic Information

ChEMBL ID CHEMBL1771088
Phase Preclinical
Structure Type MOL
InChI Key CQGOOXRESMDIBQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.0
MW (Da)
4.27
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.72
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 C22H28ClN3O2S
MW 434.01
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.69

Activity Summary

EC50 2 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5652
EC50 7.32 7.32 48.0 1
Glucose-dependent insulinotropic receptor
CHEMBL5263
EC50 6.88 6.88 131.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 19.3 uM.hr.Kg/mg Mus musculus
CL 2.0 mL.min-1.kg-1 Mus musculus
T1/2 13.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21273063 10.1016/j.bmcl.2010.12.086 Mus musculus 4
21273063 10.1016/j.bmcl.2010.12.086 Glucose-dependent insulinotropic receptor 2

Data from ChEMBL 36 via Core Engine