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Compound Detail

CHEMBL383705

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CC(C)[C@H](N)C(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383705
Phase Preclinical
Structure Type MOL
InChI Key IHBAVXVTGLANPI-QMMMGPOBSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

170.3
MW (Da)
0.59
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H18N2O
MW 170.26
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.65

Activity Summary

IC50 14 meas. best 5.52
Ki 3 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.33 5.91 470.0 3
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.52 5.372 3000.0 5
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 5.28 5.28 5200.0 2
Dipeptidyl peptidase 9
CHEMBL4295538
 IC50 4.95 4.95 11300.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 4.95 4.95 11300.0 1
Dipeptidyl peptidase IV
CHEMBL4295559
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 470.0 nM 6.33 In vitro test for inhibitory activity against human dipeptidyl peptidase IV. -
Dipeptidyl peptidase 4 Ki = 2000.0 nM 5.7 Binding affinity to DPP4 18457385
Dipeptidyl peptidase 4 Ki = 2000.0 nM 5.7 Binding affinity to DPP-4 (unknown origin) using Gly-Pro-pNA as substrate assess... 37647598
Dipeptidyl peptidase 4 IC50 = 3000.0 nM 5.52 Inhibition of DPP4 16321524
Dipeptidyl peptidase 4 IC50 = 4000.0 nM 5.4 In vitro inhibition of human Dipeptidylpeptidase IV. 12270155
Dipeptidyl peptidase 4 IC50 = 4000.0 nM 5.4 Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) 14584950
Dipeptidyl peptidase 8 IC50 = 5200.0 nM 5.28 Inhibition of DPP8 18556199
Dipeptidyl peptidase 8 IC50 = 5200.0 nM 5.28 Inhibition of DPP8 (unknown origin) 28826083
Dipeptidyl peptidase 4 IC50 = 5400.0 nM 5.27 Inhibition of DPP4 18556199
Dipeptidyl peptidase 4 IC50 = 5400.0 nM 5.27 Inhibition of human DPP4 28826083
Dipeptidyl peptidase 9 IC50 = 11300.0 nM 4.95 Inhibition of DPP9 18556199
Dipeptidyl peptidase 9 IC50 = 11300.0 nM 4.95 Inhibition of bovine DPP9 28826083
Dipeptidyl peptidase IV IC50 = 29000.0 nM 4.54 Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in E... 28826083

Literature References

PubMed DOI Target Context # Activities
14584950 10.1021/jm0308803 Dipeptidyl peptidase 4 2
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase IV 2
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 4 1
37647598 10.1021/acs.jmedchem.3c00412 Dipeptidyl peptidase 4 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 2 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 9 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 8 1
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase 4 1
18457385 10.1021/jm8000373 Dipeptidyl peptidase 4 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 2 1
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase 2 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
16321524 10.1016/j.bmcl.2005.11.038 Dipeptidyl peptidase 4 1
14584950 10.1021/jm0308803 Dipeptidyl peptidase 2 1
- 10.1016/0960-894X(96)00190-4 Dipeptidyl peptidase 4 1
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase II and dipeptidyl peptidase IV (DPP2 and DPP4) 1
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine