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Compound Detail

CHEMBL86800

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CC1(C(N)C(=O)N2C(C#N)C[C@@H]3C[C@@H]32)CCCC1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86800
Phase Preclinical
Structure Type MOL
InChI Key CZQXXIFXGFLQIV-DYQVDWDDSA-N
Parent Compound CHEMBL1179567
Active Moiety CHEMBL1179567
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
1.41
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.80
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 C16H22F3N3O3
MW 361.36
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.57

Activity Summary

Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL3813
 Ki 8.15 8.15 7.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 7.0 nM 8.15 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