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Compound Detail

CHEMBL3350936

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N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(O)(CC(O)(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350936
Phase Preclinical
Structure Type MOL
InChI Key GAWUJFVQGSLSSZ-SZRCHTAPSA-N
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
0.27
ALogP
5
HBA
3
HBD
110.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N3O3
MW 331.42
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.28

Activity Summary

Ki 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.68 8.635 2.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2943.0 ng.hr.mL-1 Homo sapiens
CL 102.0 ml/min Homo sapiens
Cmax 1828.5 nM Homo sapiens
T1/2 2.69 hr Homo sapiens
T1/2 0.3833 hr Homo sapiens
Tmax 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 2.1 nM 8.68 In vitro inhibition constant against human Dipeptidyl peptidase IV 16033281
Dipeptidyl peptidase 4 Ki = 2.6 nM 8.59 Binding affinity to human DPP-4 using gly-pro-pNA as substrate assessed as inhib... 37647598

Literature References

PubMed DOI Target Context # Activities
22496391 10.1124/dmd.112.045450 Homo sapiens 5
37647598 10.1021/acs.jmedchem.3c00412 Dipeptidyl peptidase 4 5
22496391 10.1124/dmd.112.045450 Hepatocyte 5
22496391 10.1124/dmd.112.045450 Cytochrome P450 3A4 5
22496391 10.1124/dmd.112.045450 ADMET 4
16033281 10.1021/jm050261p Dipeptidyl peptidase 4 3
22496391 10.1124/dmd.112.045450 Cytochrome P450 1A2 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2A6 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2B6 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2C8 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2C9 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2C19 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2D6 2
22496391 10.1124/dmd.112.045450 Cytochrome P450 2E1 2
22496391 10.1124/dmd.112.045450 Liver microsome 1
22496391 10.1124/dmd.112.045450 Plasma 1
22496391 10.1124/dmd.112.045450 Cytochrome P450 3A5 1
29456108 10.1016/j.bmcl.2018.02.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine