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Compound Detail

CHEMBL3237988

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CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237988
Phase Preclinical
Structure Type MOL
InChI Key LHVGQYFMRYUXMR-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
1.77
ALogP
6
HBA
1
HBD
96.6
PSA (Ų)
0.62
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 C20H22N4O3S
MW 398.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucokinase regulatory protein
CHEMBL1075152
 IC50 5.96 5.96 1090.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 249.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucokinase regulatory protein IC50 = 1090.0 nM 5.96 Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincu... 24611879

Literature References

PubMed DOI Target Context # Activities
24611879 10.1021/jm5000497 Glucokinase regulatory protein 2
24611879 10.1021/jm5000497 Liver microsome 1

Data from ChEMBL 36 via Core Engine