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Compound Detail

CHEMBL519591

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C[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519591
Phase Preclinical
Structure Type MOL
InChI Key DWQWDMKZORYMTF-VPTHRUTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.2
MW (Da)
5.13
ALogP
4
HBA
1
HBD
64.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2F3N3O
MW 416.23
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 600.0 nM 6.22 Inhibition of DPP4 18524582

Literature References

PubMed DOI Target Context # Activities
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 4 1
18524582 10.1016/j.bmcl.2008.05.061 Dipeptidyl peptidase 8 1

Data from ChEMBL 36 via Core Engine