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Compound Detail

CHEMBL5398278

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Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398278
Phase Preclinical
Structure Type MOL
InChI Key FZEPAZRIEAMJFE-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
3.43
ALogP
8
HBA
6
HBD
148.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N6O4
MW 568.68
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.67

Activity Summary

IC50 5 meas. best 9.77
EC50 3 meas. best 7.83

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 9.77 9.474 0.2 5
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 EC50 7.83 7.79 14.7 3

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 = 0.17 nM 9.77 PD1-PDL1 HTRF Binding Activity Test: The effect of compounds and positive compou... -
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 0.4 nM 9.4 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 = 0.4 nM 9.4 Inhibition of Fc-fused recombinant human PD-I/His-tagged recombinant human PD-L1... 37196547
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 0.4 nM 9.4 Inhibition of human PD-L1/PD-L1 interaction incubated for 15 mins by TR-FRET ass... 38665838
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 0.4 nM 9.4 Inhibition of human PD-1/PD-L1 interaction incubated for 1 hr by HTRF assay 38996937
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 14.7 nM 7.83 Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfect... 38894909
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 17.0 nM 7.77 Inhibition of interaction of PD-1 (unknown origin) expressed in Jurkat T cells c... 38894909
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 17.0 nM 7.77 Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CH... 38996937

Literature References

PubMed DOI Target Context # Activities
38894909 10.1021/acsmedchemlett.4c00042 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
38996937 10.1016/j.bmcl.2024.129882 Programmed cell death protein 1/Programmed cell death 1 ligand 1 2
37480153 10.1021/acs.jmedchem.3c00479 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
37196547 10.1016/j.ejmech.2023.115465 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
38665824 10.1039/d3md00636k Unchecked 1
38665838 10.1039/d3md00655g Programmed cell death protein 1/Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine