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Compound Detail

CHEMBL5568425

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CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568425
Phase Preclinical
Structure Type MOL
InChI Key FWFLFPVICJSHMI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.76
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4
MW 425.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
 IC50 6.17 6.17 681.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death 1 ligand 1 IC50 = 681.0 nM 6.17 Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compo... 38367489

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