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Compound Detail

CHEMBL1650442

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Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2Cl)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650442
Phase Preclinical
Structure Type MOL
InChI Key MTYQPWCBXKEMEF-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
1.32
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.89
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 C17H20ClFN4O2
MW 366.82
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.05 6.05 890.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.333 hr Homo sapiens
T1/2 1.117 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 890.0 nM 6.05 Inhibition of human DPP4 21186796

Literature References

PubMed DOI Target Context # Activities
21186796 10.1021/jm101016w Liver microsomes 2
21186796 10.1021/jm101016w Dipeptidyl peptidase 8 1
21186796 10.1021/jm101016w Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine