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Compound Detail

CHEMBL4749782

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COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749782
Phase Preclinical
Structure Type MOL
InChI Key SBBYNJFHJDJZJK-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.65
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O3
MW 402.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 6.88
EC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 6.88 6.85 132.8 5
T-cell
CHEMBL614309
 EC50 6.39 6.39 410.0 1
Jurkat
CHEMBL397
 IC50 4.41 4.41 38600.0 1
Jurkat
CHEMBL397
 EC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 132.8 nM 6.88 Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay 31734021
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 132.8 nM 6.88 Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interac... 33272783
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 132.8 nM 6.88 Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF b... 37480153
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 151.6 nM 6.82 Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured af... 33938739
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 160.6 nM 6.79 Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction p... 35231577
T-cell EC50 = 410.0 nM 6.39 Prevention of antiCD3 antibody/PD-L1-repressed mouse T cell proliferation incuba... 33938739
Jurkat IC50 = 38600.0 nM 4.41 Cytotoxicity against human Jurkat cells incubated for 48 hrs by CCK-8 assay 33938739
Jurkat EC50 = 44700.0 nM 4.35 Cytotoxicity against human Jurkat T cells assessed as reduction in cell viabilit... 31734021

Literature References

PubMed DOI Target Context # Activities
31734021 10.1016/j.ejmech.2019.111856 Programmed cell death protein 1/Programmed cell death 1 ligand 1 5
33938739 10.1021/acs.jmedchem.0c01958 Programmed cell death protein 1/Programmed cell death 1 ligand 1 2
31734021 10.1016/j.ejmech.2019.111856 Jurkat 1
33938739 10.1021/acs.jmedchem.0c01958 Jurkat 1
33938739 10.1021/acs.jmedchem.0c01958 T-cell 1
33272783 10.1016/j.ejmech.2020.113001 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
35231577 10.1016/j.bmcl.2022.128647 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
37480153 10.1021/acs.jmedchem.3c00479 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine