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Compound Detail

CHEMBL4081869

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COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081869
Phase Preclinical
Structure Type MOL
InChI Key OYNIISWIMDFFAF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.48
ALogP
5
HBA
2
HBD
68.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N2O4
MW 448.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.51

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
 IC50 9.0 8.1667 1.0 3
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 8.22 7.84 6.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death 1 ligand 1 IC50 = 1.0 nM 9.0 Binding affinity to PDL1 (unknown origin) assessed as reduction in PDL1/PD1 prot... 33272018
Programmed cell death 1 ligand 1 IC50 = 6.0 nM 8.22 Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in P... 28613862
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 6.0 nM 8.22 Inhibition of human PD-1/PD-L1 interaction 31761384
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 6.0 nM 8.22 Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) ... 38442487
Programmed cell death 1 ligand 1 IC50 = 53.0 nM 7.28 Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies ... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 83.12 nM 7.08 Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction ... 34839997

Literature References

PubMed DOI Target Context # Activities
28613862 10.1021/acs.jmedchem.7b00293 Programmed cell death 1 ligand 1 6
31413804 10.1021/acsmedchemlett.9b00221 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
34839997 10.1016/j.ejmech.2021.113998 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
31413804 10.1021/acsmedchemlett.9b00221 Unchecked 1
31413804 10.1021/acsmedchemlett.9b00221 Programmed cell death 1 ligand 1 1
30384043 10.1016/j.ejmech.2018.10.044 Programmed cell death 1 ligand 1 1
33517226 10.1016/j.bmc.2021.116038 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
33272018 10.1021/acs.jmedchem.0c01362 Programmed cell death 1 ligand 1 1
31761384 10.1016/j.ejmech.2019.111876 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
38442487 10.1021/acs.jmedchem.3c02342 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine