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Compound Detail

CHEMBL315434

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CCC(C)[C@H](N)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315434
Phase Preclinical
Structure Type MOL
InChI Key PUPGTBPZBSCZDC-BYMDLEQMSA-N
Parent Compound CHEMBL1183730
Active Moiety CHEMBL1183730
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
0.87
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20F3N3O3
MW 335.33
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.46

Activity Summary

Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL3813
 Ki 7.6 7.6 25.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 22.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 25.0 nM 7.6 In vitro inhibition of porcine Dipeptidylpeptidase IV. 15115400

Literature References

PubMed DOI Target Context # Activities
15115400 10.1021/jm049924d Dipeptidyl peptidase 4 1
15115400 10.1021/jm049924d ADMET 1

Data from ChEMBL 36 via Core Engine