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Compound Detail

CHEMBL77539

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N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77539
Phase Preclinical
Structure Type MOL
InChI Key VEHQFHWMDLMEIN-NSHDSACASA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
0.51
ALogP
7
HBA
2
HBD
124.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N6O3
MW 318.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

IC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.1 8.08 8.0 4
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 7.77 7.765 17.0 2
Dipeptidyl peptidase 4
CHEMBL2559
 IC50 4.92 4.92 12000.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.92 4.86 12000.0 2
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 8.0 nM 8.1 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Dipeptidyl peptidase 4 IC50 = 8.0 nM 8.1 Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic... 12801240
Dipeptidyl peptidase 4 IC50 = 8.7 nM 8.06 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Dipeptidyl peptidase 4 IC50 = 8.73 nM 8.06 Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from human... 12801240
Dipeptidyl peptidase 4 IC50 = 17.0 nM 7.77 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Dipeptidyl peptidase 4 IC50 = 17.3 nM 7.76 Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from rat p... 12801240
Dipeptidyl peptidase 4 IC50 = 12000.0 nM 4.92 In vitro inhibitory activity against Dipeptidylpeptidase II (DPP-II) extracted f... 12036346
Dipeptidyl peptidase 2 IC50 = 12000.0 nM 4.92 In vitro inhibitory activity against Dipeptidyl peptidase II (DPP II) obtained f... 12801240
Unchecked IC50 = 16000.0 nM 4.8 In vitro inhibitory activity against post proline-cleaving enzyme (PPCE) extract... 12036346
Dipeptidyl peptidase 2 IC50 = 16000.0 nM 4.8 In vitro inhibitory activity against Post-proline cleaving enzyme (PPCE) obtaine... 12801240

Literature References

PubMed DOI Target Context # Activities
12036346 10.1021/jm025522z Dipeptidyl peptidase 4 4
12801240 10.1021/jm030091l Dipeptidyl peptidase 4 3
12801240 10.1021/jm030091l Dipeptidyl peptidase 2 2
12036346 10.1021/jm025522z Unchecked 1

Data from ChEMBL 36 via Core Engine