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Compound Detail

CHEMBL4436620

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)OC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436620
Phase Preclinical
Structure Type MOL
InChI Key TZWPJJOXMXYRTL-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
0.80
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O4
MW 410.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.13 7.13 74.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 74.6 nM 7.13 Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insec... 30642693

Literature References

PubMed DOI Target Context # Activities
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 4 3

Data from ChEMBL 36 via Core Engine