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Compound Detail

CHEMBL3819096

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C[C@H]1C=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819096
Phase Preclinical
Structure Type MOL
InChI Key JFMDMGJDOWUXOD-KANFNMMFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.71
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.80
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 C21H26N2O2
MW 338.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.17

Activity Summary

Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase Ki = 1000.0 nM 6.0 Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 ... 26619267

Literature References

PubMed DOI Target Context # Activities
26619267 10.1021/acs.jmedchem.5b01296 Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine