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Compound Detail

CHEMBL503274

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

Basic Information

ChEMBL ID CHEMBL503274
Phase Preclinical
Structure Type MOL
InChI Key IMCMJLZQYAUSFW-IUCAKERBSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

184.3
MW (Da)
0.98
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.71
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 C10H20N2O
MW 184.28
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.45

Activity Summary

IC50 8 meas. best 5.4
Ki 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 6.66 6.5175 218.0 4
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.4 5.4 4000.0 3
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 5.18 5.18 6600.0 1
Dipeptidyl peptidase 9
CHEMBL4793
 IC50 4.86 4.86 13700.0 1
Dipeptidyl peptidase 2
CHEMBL3976
 Ki 4.61 4.61 24700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 218.0 nM 6.66 Inhibition of Dipeptidyl Peptidase IV 12270155
Dipeptidyl peptidase 4 Ki = 218.0 nM 6.66 Inhibitory activity of compound against Dipeptidylpeptidase IV (DPP IV) 14584950
Dipeptidyl peptidase 4 Ki = 410.0 nM 6.39 In vitro test for inhibitory activity against human dipeptidyl peptidase IV. -
Dipeptidyl peptidase 4 Ki = 440.0 nM 6.36 In vitro test for inhibitory activity against human dipeptidyl peptidase IV. -
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 4 IC50 = 4000.0 nM 5.4 Inhibition of DPP4 18556199
Dipeptidyl peptidase 8 IC50 = 6600.0 nM 5.18 Inhibition of DPP8 18556199
Dipeptidyl peptidase 9 IC50 = 13700.0 nM 4.86 Inhibition of DPP9 18556199
Dipeptidyl peptidase 2 Ki = 24700.0 nM 4.61 Inhibition of Dipeptidyl Peptidase II (Quiescent cell proline peptidase) 12270155
Dipeptidyl peptidase 2 Ki = 24700.0 nM 4.61 Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II) 14584950

Literature References

PubMed DOI Target Context # Activities
14584950 10.1021/jm0308803 Dipeptidyl peptidase 4 4
28826083 10.1016/j.ejmech.2017.08.024 Dipeptidyl peptidase IV 3
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase 2 2
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase 4 2
12270155 10.1016/s0960-894x(02)00603-0 Dipeptidyl peptidase II and dipeptidyl peptidase IV (DPP2 and DPP4) 2
- 10.1016/0960-894X(96)00190-4 Dipeptidyl peptidase 4 2
14584950 10.1021/jm0308803 Dipeptidyl peptidase 2 2
16913724 10.1021/jm0606490 Bos taurus 1
16913724 10.1021/jm0606490 Dipeptidyl peptidase 4 1
16913724 10.1021/jm0606490 Homo sapiens 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 8 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 9 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 4 1
18556199 10.1016/j.bmcl.2008.05.080 Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine