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Compound Detail

CHEMBL5562590

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O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562590
Phase Preclinical
Structure Type MOL
InChI Key CVHGLSHXHMFDJX-UUWRZZSWSA-N
3
Targets
4
Activities
3
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

735.2
MW (Da)
5.60
ALogP
11
HBA
4
HBD
159.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H40ClFN4O8
MW 735.21
Aromatic Rings 5
Heavy Atoms 52
NP-Likeness -0.87

Activity Summary

Kd 2 meas. best 8.7
EC50 1 meas. best 6.82
IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Programmed cell death 1 ligand 1
CHEMBL3580522
 Kd 8.7 8.7 2.0 1
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 IC50 7.89 7.89 13.0 1
Programmed cell death 1 ligand 1
CHEMBL4523448
 Kd 7.5 7.5 31.8 1
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 EC50 6.82 6.82 152.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 82.1 ng.hr.mL-1 Rattus norvegicus
Cmax 0.0456 ug.mL-1 Rattus norvegicus
T1/2 5.3 hr Rattus norvegicus
T1/2 1.954 hr Homo sapiens
Tmax 0.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Programmed cell death 1 ligand 1 Kd = 2.0 nM 8.7 Binding affinity to his-tagged human PD-L1 assessed as dissociation constant by ... 38465588
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 13.0 nM 7.89 Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... 38465588
Programmed cell death 1 ligand 1 Kd = 31.8 nM 7.5 Binding affinity to his-tagged mouse PD-L1 assessed as dissociation constant by ... 38465588
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 152.8 nM 6.82 Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfect... 38465588

Literature References

PubMed DOI Target Context # Activities
38465588 10.1021/acs.jmedchem.4c00102 Unchecked 7
38465588 10.1021/acs.jmedchem.4c00102 ADMET 7
38465588 10.1021/acs.jmedchem.4c00102 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
38465588 10.1021/acs.jmedchem.4c00102 Programmed cell death 1 ligand 1 2
38465588 10.1021/acs.jmedchem.4c00102 No relevant target 2
38465588 10.1021/acs.jmedchem.4c00102 Jurkat 1
38465588 10.1021/acs.jmedchem.4c00102 CHO-K1 1
38465588 10.1021/acs.jmedchem.4c00102 Programmed cell death protein 1 1
38465588 10.1021/acs.jmedchem.4c00102 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38465588 10.1021/acs.jmedchem.4c00102 MC-38 1
38465588 10.1021/acs.jmedchem.4c00102 CT26 1

Data from ChEMBL 36 via Core Engine