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Compound Detail

CHEMBL4581959

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CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(OC)ccc2C(=O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581959
Phase Preclinical
Structure Type MOL
InChI Key RGNLAHNPWJNRRK-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
0.72
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O5
MW 426.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 4.0 nM 8.4 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
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 8 1
30642693 10.1016/j.bmc.2019.01.001 Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine