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Compound Detail

CHEMBL238026

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N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3CC(O)(CC(O)(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238026
Phase Preclinical
Structure Type MOL
InChI Key MPRWNSJLOIWVKN-HWEUJQAZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
0.38
ALogP
4
HBA
3
HBD
86.8
PSA (Ų)
0.69
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 C17H26N2O3
MW 306.41
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.17

Activity Summary

Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 14.0 nM 7.85 Inhibition of human DPP4 17937986

Literature References

PubMed DOI Target Context # Activities
17937986 10.1016/j.bmcl.2007.09.090 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine