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Compound Detail

CHEMBL2425070

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N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425070
Phase Preclinical
Structure Type MOL
InChI Key JFUBTJMMAHQVJI-DIOULYMOSA-N
3
Targets
5
Activities
1
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
1.86
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18F2N4O
MW 320.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 5 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.85 8.85 1.4 2
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 4.66 4.66 22000.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.47 4.425 34000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 9.7 mL.min-1.kg-1 Rattus norvegicus
CL 5.2 mL.min-1.kg-1 Macaca mulatta
CL 2.7 mL.min-1.kg-1 Canis lupus familiaris
CL 2.7 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1920.0 nM Canis lupus familiaris
Cmax 1480.0 nM Macaca mulatta
Cmax 800.0 nM Rattus norvegicus
F 83.0 % Canis lupus familiaris
F 72.0 % Macaca mulatta
F 70.0 % Rattus norvegicus
F 83.0 % Canis lupus familiaris
T1/2 13.0 hr Canis lupus familiaris
T1/2 9.7 hr Macaca mulatta
T1/2 6.3 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris
Tmax 3.5 hr Canis lupus familiaris
Tmax 1.1 hr Macaca mulatta
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.4 nM 8.85 Inhibition of human DPP4 23972441
Dipeptidyl peptidase 4 IC50 = 1.4 nM 8.85 Inhibition of recombinant human DPP4 expressed in Sf9 cells using Gly-Pro-AMC su... 26546218
Prolyl endopeptidase FAP IC50 = 22000.0 nM 4.66 Inhibition of human FAP 23972441
Dipeptidyl peptidase 2 IC50 = 34000.0 nM 4.47 Inhibition of QPP (unknown origin) 23972441
Dipeptidyl peptidase 2 IC50 = 42000.0 nM 4.38 Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-... 26546218

Literature References

PubMed DOI Target Context # Activities
23972441 10.1016/j.bmcl.2013.07.061 Mus musculus 9
23972441 10.1016/j.bmcl.2013.07.061 Canis familiaris 7
23972441 10.1016/j.bmcl.2013.07.061 Rhesus monkey 7
23972441 10.1016/j.bmcl.2013.07.061 Rattus norvegicus 7
26546218 10.1016/j.bmcl.2015.10.070 Canis familiaris 4
26546218 10.1016/j.bmcl.2015.10.070 Unchecked 3
26546218 10.1016/j.bmcl.2015.10.070 Dipeptidyl peptidase 4 1
26546218 10.1016/j.bmcl.2015.10.070 Voltage-dependent L-type calcium channel subunit alpha-1C 1
26546218 10.1016/j.bmcl.2015.10.070 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26546218 10.1016/j.bmcl.2015.10.070 Prolyl endopeptidase FAP 1
26546218 10.1016/j.bmcl.2015.10.070 Dipeptidyl peptidase 8 1
26546218 10.1016/j.bmcl.2015.10.070 Dipeptidyl peptidase 2 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 4 1
23972441 10.1016/j.bmcl.2013.07.061 Plasma 1
23972441 10.1016/j.bmcl.2013.07.061 Prolyl endopeptidase FAP 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 2 1
23972441 10.1016/j.bmcl.2013.07.061 Dipeptidyl peptidase 8 1
23972441 10.1016/j.bmcl.2013.07.061 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23972441 10.1016/j.bmcl.2013.07.061 Voltage-dependent L-type calcium channel subunit alpha-1C 1
23972441 10.1016/j.bmcl.2013.07.061 ADMET 1

Data from ChEMBL 36 via Core Engine