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Compound Detail

CHEMBL5941199

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Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CCCC2)CN(C(=O)NC2CC2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5941199
Phase Preclinical
Structure Type MOL
InChI Key CILOBFUZWATMJO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
1.25
ALogP
6
HBA
1
HBD
92.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N6O3
MW 424.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase
CHEMBL3202
 IC50 9.49 8.6233 0.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase IC50 = 0.325 nM 9.49 Pharmacological Activity Assay: To recombinant full-length human prolyl endopept... -
Prolyl endopeptidase IC50 = 0.35 nM 9.46 Pharmacological Activity Assay: To recombinant full-length human prolyl endopept... -
Prolyl endopeptidase IC50 = 120.0 nM 6.92 Pharmacological Activity Assay: To recombinant full-length human prolyl endopept... -

Data from ChEMBL 36 via Core Engine