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Compound Detail

CHEMBL397070

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CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397070
Phase Preclinical
Structure Type MOL
InChI Key UBDCHKXSBGAGNJ-MFKMUULPSA-N
6
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.90
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N2O
MW 232.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.39

Activity Summary

IC50 21 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 6.92 6.9017 120.0 6
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 6.62 6.5667 240.0 3
Dipeptidyl peptidase 9
CHEMBL4295538
 IC50 6.54 6.54 290.0 1
Unchecked
CHEMBL612545
 IC50 6.54 6.54 290.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.54 4.54 28700.0 5
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.05 4.05 90000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 8 IC50 = 120.0 nM 6.92 Inhibition of DPP8 18556199
Dipeptidyl peptidase 8 IC50 = 120.0 nM 6.92 Inhibition of full length human DPP8 expressed in baculovirus infected sf9 cells... -
Dipeptidyl peptidase 8 IC50 = 120.0 nM 6.92 Inhibition of DPP8 (unknown origin) 28826083
Dipeptidyl peptidase 8 IC50 = 120.0 nM 6.92 Inhibition of DPP8 18556198
Dipeptidyl peptidase 8 IC50 = 122.0 nM 6.91 Inhibition of human DPP8 17958345
Dipeptidyl peptidase 8 IC50 = 150.0 nM 6.82 Inhibition of human recombinant His-tagged DPP8 expressed in insect cells 20718420
Dipeptidyl peptidase 9 IC50 = 240.0 nM 6.62 Inhibition of human recombinant His-tagged DPP9 expressed in insect cells 20718420
Dipeptidyl peptidase 9 IC50 = 290.0 nM 6.54 Inhibition of bovine DPP9 28826083
Unchecked IC50 = 290.0 nM 6.54 Inhibition of bovine testes DPP9 using Ala-Pro-p-nitroanilide as substrate prein... -
Dipeptidyl peptidase 9 IC50 = 290.0 nM 6.54 Inhibition of DPP9 18556199
Dipeptidyl peptidase 9 IC50 = 290.0 nM 6.54 Inhibition of DPP9 18556198
Dipeptidyl peptidase 2 IC50 = 28700.0 nM 4.54 Inhibition of human DPP2 17958345
Dipeptidyl peptidase 2 IC50 = 29000.0 nM 4.54 Inhibition of DPP2 18556198
Dipeptidyl peptidase 2 IC50 = 29000.0 nM 4.54 Inhibition of DPP2 18556199
Dipeptidyl peptidase 2 IC50 = 29000.0 nM 4.54 Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as subst... -
Dipeptidyl peptidase 2 IC50 = 29000.0 nM 4.54 Inhibition of DPP2 (unknown origin) 28826083
Dipeptidyl peptidase 4 IC50 = 90000.0 nM 4.05 Inhibition of human DPP4 17958345
Dipeptidyl peptidase 4 IC50 = 90000.0 nM 4.05 Inhibition of DPP4 18556198
Dipeptidyl peptidase 4 IC50 = 90000.0 nM 4.05 Inhibition of DPP4 18556199
Dipeptidyl peptidase 4 IC50 = 90000.0 nM 4.05 Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as subst... -

Literature References

PubMed DOI Target Context # Activities
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase IV 2
- 10.1039/C5MD00454C Unchecked 2
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 2 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 2 1
- 10.1039/C5MD00454C Dipeptidyl peptidase 4 1
- 10.1039/C5MD00454C Dipeptidyl peptidase 8 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 4 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 2 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 9 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 8 1
20718420 10.1021/jm1002556 Prolyl endopeptidase FAP 1
17958345 10.1021/jm701005a Dipeptidyl peptidase 8 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 4 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 9 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 8 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 2 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 4 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 9 1
18556198 10.1016/j.bmcl.2008.05.079 Dipeptidyl peptidase 8 1
17958345 10.1021/jm701005a Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine