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Compound Detail

CHEMBL519435

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N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519435
Phase Preclinical
Structure Type MOL
InChI Key YAZDVRGMFINMOX-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.12
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.79
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 C18H21F4N5O
MW 399.39
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 12.0 nM 7.92 Inhibition of human plasma DPP4 18602260

Literature References

PubMed DOI Target Context # Activities
18602260 10.1016/j.bmcl.2008.05.101 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine