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Compound Detail

CHEMBL591118

CARMEGLIPTIN
🧪 Phase II
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🧪 Phase II
COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591118
Name CARMEGLIPTIN
Phase Phase II
Structure Type MOL
InChI Key GUYMHFIHHOEFOA-ZCPGHIKRSA-N

Known Names

Carmegliptin Carmegliptina Carmegliptine R-1579 R1579 RO-4876904 RO4876904
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
12
Publications
7
Known Names
1
Indications
1
Mechanisms

Molecular Properties

377.5
MW (Da)
1.52
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -gliptin
USAN Year 2008

Extended Properties

Molecular Formula C20H28FN3O3
MW 377.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.57

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Dipeptidyl peptidase IV inhibitor INHIBITOR Dipeptidyl peptidase 4 ✓ ✓

Indications

Diabetes Mellitus, Type 2

Activity Summary

IC50 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.17 8.17 6.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Macaca fascicularis
F 28.0 % Rattus norvegicus
F 33.0 % Macaca fascicularis
T1/2 5.3 hr Rattus norvegicus
T1/2 6.8 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 6.8 nM 8.17 Inhibition of human DPP4 20031405
Dipeptidyl peptidase 4 IC50 = 6.8 nM 8.17 Inhibition of dipeptidyl peptidase 4 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
20031405 10.1016/j.bmcl.2009.12.024 Rattus norvegicus 8
20031405 10.1016/j.bmcl.2009.12.024 Cynomolgus monkey 6
20031405 10.1016/j.bmcl.2009.12.024 Unchecked 4
20031405 10.1016/j.bmcl.2009.12.024 Mus musculus 2
20031405 10.1016/j.bmcl.2009.12.024 Dipeptidyl peptidase 4 1
20031405 10.1016/j.bmcl.2009.12.024 No relevant target 1
20031405 10.1016/j.bmcl.2009.12.024 ADMET 1
20031405 10.1016/j.bmcl.2009.12.024 Phospholipidosis 1
20031405 10.1016/j.bmcl.2009.12.024 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20031405 10.1016/j.bmcl.2009.12.024 Canis familiaris 1
20031405 10.1016/j.bmcl.2009.12.024 Rhesus monkey 1
- 10.1007/s00044-012-0455-6 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine