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Compound Detail

CHEMBL307636

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N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307636
Phase Preclinical
Structure Type MOL
InChI Key SXNUNNAPZNTPQV-RYUDHWBXSA-N
5
Targets
24
Activities
2
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.41
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.79
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 C13H21N3O
MW 235.33
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.11

Activity Summary

IC50 21 meas. best 8.7
Ki 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.85 8.85 1.4 3
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.7 8.3563 2.0 8
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 8.55 8.55 2.8 2
Unchecked
CHEMBL612545
 IC50 8.1 6.245 8.0 2
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 7.57 7.57 27.0 3
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 4.4 4.3975 39873.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 48.0 hr -
T1/2 48.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 1.4 nM 8.85 Inhibition of DPP4 19217790
Dipeptidyl peptidase 4 Ki = 1.4 nM 8.85 Binding affinity towards Dipeptidyl peptidase IV (DPP-IV) 12801240
Dipeptidyl peptidase 4 Ki = 1.4 nM 8.85 In vitro test for inhibitory activity against human dipeptidyl peptidase IV. -
Dipeptidyl peptidase 4 IC50 = 2.0 nM 8.7 Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic... 12801240
Dipeptidyl peptidase 4 IC50 = 2.0 nM 8.7 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Dipeptidyl peptidase 4 IC50 = 2.0 nM 8.7 Inhibition of DPP-4 (unknown origin) using H-Gly-Pro-AMC as substrate measured a... 37647598
Dipeptidyl peptidase 4 IC50 = 2.8 nM 8.55 Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from rat p... 12801240
Dipeptidyl peptidase 4 IC50 = 2.8 nM 8.55 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Dipeptidyl peptidase 4 IC50 = 3.15 nM 8.5 Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human... 12801240
Dipeptidyl peptidase 4 IC50 = 3.2 nM 8.49 In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted ... 12036346
Unchecked IC50 = 8.0 nM 8.1 Inhibitory concentration against dipeptidyl peptidase IV 15482928
Dipeptidyl peptidase 4 IC50 = 12.0 nM 7.92 Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV] 15927466
Dipeptidyl peptidase 4 IC50 = 12.0 nM 7.92 Inhibitory activity against DPP4 16392822
Dipeptidyl peptidase 4 IC50 = 12.0 nM 7.92 Inhibitory concentration against dipeptidylpeptidase IV 15664838
Dipeptidyl peptidase 8 IC50 = 27.0 nM 7.57 Inhibitory concentration against dipeptidylpeptidase 8 15664838
Dipeptidyl peptidase 8 IC50 = 27.0 nM 7.57 Inhibitory concentration against Dipeptidylpeptidase 8 15927466
Dipeptidyl peptidase 8 IC50 = 27.0 nM 7.57 Inhibitory activity against DPP8 16392822
Dipeptidyl peptidase 2 IC50 = 39873.0 nM 4.4 Inhibitory concentration against dipeptidylpeptidase 2 15664838
Dipeptidyl peptidase 2 IC50 = 39873.0 nM 4.4 Inhibitory concentration against DPP-II [Quiescent cell proline dipeptidase] or ... 15927466
Dipeptidyl peptidase 2 IC50 = 39873.0 nM 4.4 Inhibitory activity against DPP2 16392822

Literature References

PubMed DOI Target Context # Activities
12801240 10.1021/jm030091l Dipeptidyl peptidase 4 4
12036346 10.1021/jm025522z Dipeptidyl peptidase 4 4
12801240 10.1021/jm030091l Dipeptidyl peptidase 2 2
15482928 10.1016/j.bmcl.2004.08.057 Unchecked 1
37647598 10.1021/acs.jmedchem.3c00412 Dipeptidyl peptidase 4 1
19217790 10.1016/j.bmc.2009.01.061 No relevant target 1
19217790 10.1016/j.bmc.2009.01.061 Dipeptidyl peptidase 4 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 2 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 8 1
16392822 10.1021/jm0507781 Dipeptidyl peptidase 4 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 4 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 8 1
15927466 10.1016/j.bmcl.2005.04.051 Dipeptidyl peptidase 2 1
15664838 10.1016/j.bmcl.2004.11.023 Dipeptidyl peptidase 2 1
15664838 10.1016/j.bmcl.2004.11.023 Dipeptidyl peptidase 8 1
15664838 10.1016/j.bmcl.2004.11.023 Dipeptidyl peptidase 4 1
- 10.1016/0960-894X(96)00190-4 ADMET 1
- 10.1016/0960-894X(96)00190-4 Dipeptidyl peptidase 4 1
12036346 10.1021/jm025522z Unchecked 1

Data from ChEMBL 36 via Core Engine