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Compound Detail

CHEMBL1771098

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O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1771098
Phase Preclinical
Structure Type MOL
InChI Key CMRYHKUOCWIKMH-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.48
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClFN4O2
MW 458.97
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

EC50 6 meas. best 9.52
IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5652
 EC50 9.52 8.63 0.3 3
Glucose-dependent insulinotropic receptor
CHEMBL5263
 EC50 9.4 8.8 0.4 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-dependent insulinotropic receptor EC50 = 0.3 nM 9.52 Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Glucose-dependent insulinotropic receptor EC50 = 0.4 nM 9.4 Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Glucose-dependent insulinotropic receptor EC50 = 2.0 nM 8.7 Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Glucose-dependent insulinotropic receptor EC50 = 3.0 nM 8.52 Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Glucose-dependent insulinotropic receptor EC50 = 5.0 nM 8.3 Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Glucose-dependent insulinotropic receptor EC50 = 14.0 nM 7.85 Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 a... 21273063
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2600.0 nM 5.58 Inhibition of human ERG 21273063

Literature References

PubMed DOI Target Context # Activities
21273063 10.1016/j.bmcl.2010.12.086 Glucose-dependent insulinotropic receptor 6
21273063 10.1016/j.bmcl.2010.12.086 Voltage-gated inwardly rectifying potassium channel KCNH2 3

Data from ChEMBL 36 via Core Engine