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Compound Detail

CHEMBL2159745

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N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159745
Phase Preclinical
Structure Type MOL
InChI Key KWXJZQMGEXSJRF-INIZCTEOSA-N
1
Targets
8
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.74
ALogP
3
HBA
1
HBD
73.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 7.19 6.8313 65.0 8

Pharmacokinetic Data

Parameter Value Units Species
CL 37.0 mL.min-1.g-1 Rattus norvegicus
CL 44.0 mL.min-1.g-1 Homo sapiens
T1/2 0.6333 hr Rattus norvegicus
T1/2 0.5167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 65.0 nM 7.19 Inhibition of POP in human HCEC cell extracts using Cbz-Gly-Pro-AMC substrate in... 22765237
Prolyl endopeptidase IC50 = 68.0 nM 7.17 Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate i... 22765237
Prolyl endopeptidase IC50 = 68.0 nM 7.17 Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate in... 22765237
Prolyl endopeptidase IC50 = 73.0 nM 7.14 Inhibition of POP in human LNZ308 cell extracts using Cbz-Gly-Pro-AMC substrate ... 22765237
Prolyl endopeptidase IC50 = 250.0 nM 6.6 Inhibition of POP in intact human LN18 cells using Cbz-Gly-Pro-AMC substrate inc... 22765237
Prolyl endopeptidase IC50 = 290.0 nM 6.54 Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate inc... 22765237
Prolyl endopeptidase IC50 = 290.0 nM 6.54 Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate i... 22765237
Prolyl endopeptidase IC50 = 500.0 nM 6.3 Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate in... 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

Data from ChEMBL 36 via Core Engine