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Compound Detail

CHEMBL4639202

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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639202
Phase Preclinical
Structure Type MOL
InChI Key YZPKZNFXWGTUGO-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

555.1
MW (Da)
7.30
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31ClN2O4
MW 555.07
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.86

Activity Summary

IC50 4 meas. best 7.9
EC50 1 meas. best 5.52

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 7.9 7.7375 12.5 4
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 EC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 967.0 ng.hr.mL-1 Rattus norvegicus
AUC 410.1 ng.hr.mL-1 Rattus norvegicus
AUC 1049.8 ng.hr.mL-1 Rattus norvegicus
AUC 520.2 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 385.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3154.56 nM Rattus norvegicus
Cmax 125.21 nM Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 10.9 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.6 hr Rattus norvegicus

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 = 12.5 nM 7.9 Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay 32667799
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 12.5 nM 7.9 Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expre... 32667799
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 12.5 nM 7.9 Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction 38959727
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 56.2 nM 7.25 Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rat... 38739112
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 3000.0 nM 5.52 Inhibition of human PD1/PDL1 protein-protein interaction in human PBMC-derived C... 32667799

Literature References

PubMed DOI Target Context # Activities
32667799 10.1021/acs.jmedchem.0c00574 Mus musculus 49
32667799 10.1021/acs.jmedchem.0c00574 ADMET 24
32667799 10.1021/acs.jmedchem.0c00574 Programmed cell death protein 1/Programmed cell death 1 ligand 1 7
32667799 10.1021/acs.jmedchem.0c00574 B16-F10 7
39031090 10.1021/acs.jmedchem.4c01062 B16-F10 5
38739112 10.1021/acs.jmedchem.4c00128 Unchecked 5
35043615 10.1021/acs.jmedchem.1c01863 B16-F10 4
36516438 10.1021/acs.jmedchem.2c01566 B16-F10 4
39197251 10.1016/j.ejmech.2024.116791 B16-F10 2
38739112 10.1021/acs.jmedchem.4c00128 Glioblastoma cell line 2
38739112 10.1021/acs.jmedchem.4c00128 Epidermal growth factor receptor 2
36516438 10.1021/acs.jmedchem.2c01566 ADMET 1
35043615 10.1021/acs.jmedchem.1c01863 ADMET 1
38739112 10.1021/acs.jmedchem.4c00128 Programmed cell death protein 1/Programmed cell death 1 ligand 1 1
38739112 10.1021/acs.jmedchem.4c00128 U-87 MG 1
38739112 10.1021/acs.jmedchem.4c00128 U-251 1
32667799 10.1021/acs.jmedchem.0c00574 Unchecked 1
32667799 10.1021/acs.jmedchem.0c00574 H22 1
32667799 10.1021/acs.jmedchem.0c00574 MCF7 1
39197251 10.1016/j.ejmech.2024.116791 ADMET 1

Data from ChEMBL 36 via Core Engine