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Compound Detail

CHEMBL2159749

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O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159749
Phase Preclinical
Structure Type MOL
InChI Key LDBQJXCAMFZXQH-UHFFFAOYSA-N
1
Targets
10
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.08
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.87
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 C20H20N2O2
MW 320.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 6.82
Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 6.82 6.3122 150.0 9
Prolyl endopeptidase
CHEMBL3202
 Ki 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 62.0 mL.min-1.g-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Homo sapiens
T1/2 0.3833 hr Rattus norvegicus
T1/2 1.633 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 150.0 nM 6.82 Inhibition at human recombinant POP 22765237
Prolyl endopeptidase Ki = 160.0 nM 6.8 Inhibition of recombinant human POP pre-incubated for 30 mins before addition of... 31393718
Prolyl endopeptidase IC50 = 350.0 nM 6.46 Inhibition of POP in human LNZ308 cell extracts using Cbz-Gly-Pro-AMC substrate ... 22765237
Prolyl endopeptidase IC50 = 500.0 nM 6.3 Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate i... 22765237
Prolyl endopeptidase IC50 = 580.0 nM 6.24 Inhibition of POP in intact human LN18 cells using Cbz-Gly-Pro-AMC substrate inc... 22765237
Prolyl endopeptidase IC50 = 610.0 nM 6.21 Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate in... 22765237
Prolyl endopeptidase IC50 = 620.0 nM 6.21 Inhibition of POP in human HCEC cell extracts using Cbz-Gly-Pro-AMC substrate in... 22765237
Prolyl endopeptidase IC50 = 620.0 nM 6.21 Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate in... 22765237
Prolyl endopeptidase IC50 = 640.0 nM 6.19 Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate i... 22765237
Prolyl endopeptidase IC50 = 680.0 nM 6.17 Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate inc... 22765237

Literature References

PubMed DOI Target Context # Activities
22765237 10.1021/jm3002839 Prolyl endopeptidase 18
22765237 10.1021/jm3002839 Liver microsomes 4
22765237 10.1021/jm3002839 Dipeptidyl peptidase 4 4
22765237 10.1021/jm3002839 Prolyl endopeptidase FAP 2
31393718 10.1021/acs.jmedchem.9b00642 Prolyl endopeptidase 2
31393718 10.1021/acs.jmedchem.9b00642 Prolyl endopeptidase FAP 1

Data from ChEMBL 36 via Core Engine