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Compound Detail

CHEMBL5563818

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COc1ncc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cn1

Basic Information

ChEMBL ID CHEMBL5563818
Phase Preclinical
Structure Type MOL
InChI Key MTVQWIYOWVILFR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.21
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O3
MW 342.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
IC50 6.34 6.34 461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
38367489 10.1016/j.ejmech.2024.116182 Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine