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Compound Detail

CHEMBL4874501

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O=CCNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874501
Phase Preclinical
Structure Type MOL
InChI Key GCPZFMXELHJWEF-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
-1.04
ALogP
7
HBA
3
HBD
154.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O6
MW 453.46
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP IC50 = 5.4 nM 8.27 Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells us... 34371463

Literature References

PubMed DOI Target Context # Activities
34371463 10.1016/j.ejmech.2021.113717 Prolyl endopeptidase FAP 1
34371463 10.1016/j.ejmech.2021.113717 CCRF-CEM 1
34371463 10.1016/j.ejmech.2021.113717 HepG2 1
34371463 10.1016/j.ejmech.2021.113717 HeLa 1
34371463 10.1016/j.ejmech.2021.113717 HL-60 1

Data from ChEMBL 36 via Core Engine