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Compound Detail

CHEMBL214381

DIPROTIN A
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CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214381
Name DIPROTIN A
Phase Preclinical
Structure Type BOTH
InChI Key JNTMAZFVYNDPLB-PEDHHIEDSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.97
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H31N3O4
MW 341.45
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.23

Activity Summary

IC50 4 meas. best 5.6
Ki 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tripeptidyl-peptidase 2
CHEMBL4675
 Ki 6.0 6.0 1000.0 1
Dipeptidyl peptidase 4
CHEMBL284
 Ki 5.66 5.66 2200.0 2
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.6 5.5 2530.0 3
Dipeptidyl peptidase 4
CHEMBL3813
 IC50 4.84 4.84 14400.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 4.41 4.41 39000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.383 hr Homo sapiens
T1/2 8.833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tripeptidyl-peptidase 2 Ki = 1000.0 nM 6.0 Inhibition potency against Cholecystokinin-8-Inactivating Peptidase (Serine Pept... 10691692
Dipeptidyl peptidase 4 Ki = 2200.0 nM 5.66 Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-2 deg... 22707871
Dipeptidyl peptidase 4 Ki = 2200.0 nM 5.66 Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-1 deg... 22707871
Dipeptidyl peptidase 4 IC50 = 2530.0 nM 5.6 Inhibition of DPP4 in human plasma using Gly-Pro-AMC substrate incubated for 20 ... 25443644
Dipeptidyl peptidase 4 IC50 = 3000.0 nM 5.52 Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substra... 24900243
Dipeptidyl peptidase 4 IC50 = 4210.0 nM 5.38 Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated ... 29609120
Dipeptidyl peptidase 4 IC50 = 14400.0 nM 4.84 Inhibition of pig DPP4 18068977
Dipeptidyl peptidase 8 Ki = 39000.0 nM 4.41 Inhibition of human recombinant DPP8 assessed as Gly-Pro-pNA chromogenic substra... 24900243

Literature References

PubMed DOI Target Context # Activities
22707871 10.1007/s00044-011-9666-5 Dipeptidyl peptidase 4 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
10691692 10.1021/jm990226g Tripeptidyl-peptidase 2 1
16913724 10.1021/jm0606490 Bos taurus 1
16913724 10.1021/jm0606490 Dipeptidyl peptidase 4 1
16913724 10.1021/jm0606490 Homo sapiens 1
18068977 10.1016/j.bmcl.2007.11.107 Dipeptidyl peptidase 4 1
24900243 10.1021/ml100200c Dipeptidyl peptidase 4 1
24900243 10.1021/ml100200c Dipeptidyl peptidase 8 1
21478015 10.1016/j.bmcl.2011.03.026 Dipeptidyl peptidase 4 1
21478015 10.1016/j.bmcl.2011.03.026 Dipeptidyl peptidase 8 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
25443644 10.1016/j.bmc.2014.06.051 Dipeptidyl peptidase 4 1
29609120 10.1016/j.ejmech.2018.03.041 Dipeptidyl peptidase 4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine