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Compound Detail

CHEMBL3950517

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N[C@H]1Cc2c(ccc3cc(C(=O)O)ccc23)O[C@@H]1c1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950517
Phase Preclinical
Structure Type MOL
InChI Key KJKNMZOEJYGGEN-PKOBYXMFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.3
MW (Da)
3.96
ALogP
3
HBA
2
HBD
72.5
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 C20H14F3NO3
MW 373.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.75 7.75 17.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 17.65 nM 7.75 Inhibition of DPP4 (unknown origin) expressed in Sf9 cells using Gly-Pro-AMC sub... 27396490

Literature References

PubMed DOI Target Context # Activities
27396490 10.1021/acs.jmedchem.6b00505 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine