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Compound Detail

CHEMBL480903

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N#Cc1c(F)cc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480903
Phase Preclinical
Structure Type MOL
InChI Key UTEABGQWHZSYGR-WFASDCNBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
1.86
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.85
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 C19H20F3N5O
MW 391.40
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 1.0 nM 9.0 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