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Compound Detail

CHEMBL482070

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CS(=O)(=O)N1CCCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482070
Phase Preclinical
Structure Type MOL
InChI Key FIMURXYEXKDNFQ-UTONKHPSSA-N
Parent Compound CHEMBL1186899
Active Moiety CHEMBL1186899
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
0.86
ALogP
4
HBA
1
HBD
83.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23ClF3N3O3S
MW 429.89
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 3100.0 nM 5.51 Inhibition of DPP4 18996694

Literature References

PubMed DOI Target Context # Activities
18996694 10.1016/j.bmcl.2008.10.076 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine