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Compound Detail

CHEMBL5092744

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O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092744
Phase Preclinical
Structure Type MOL
InChI Key OUHGBSZZOWVTDI-AREMUKBSSA-N
3
Targets
7
Activities
3
Assay Types
10
PK Parameters
14
Publications
0
Known Names

Molecular Properties

638.9
MW (Da)
6.00
ALogP
8
HBA
3
HBD
126.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25BrClN3O6
MW 638.90
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.66

Activity Summary

Kd 3 meas. best 8.48
EC50 2 meas. best 6.45
IC50 2 meas. best 8.74

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 8.74 8.645 1.8 2
Programmed cell death protein 1
CHEMBL3307223
 Kd 8.48 8.48 3.3 1
Programmed cell death 1 ligand 1
CHEMBL3580522
 Kd 8.48 8.455 3.3 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 EC50 6.45 6.44 356.4 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 860.0 ng.hr.mL-1 Rattus norvegicus
AUC 15.2 ng.hr.mL-1 Rattus norvegicus
CL 39.62 mL.min-1.kg-1 Rattus norvegicus
Cmax 3266.55 nM Rattus norvegicus
Cmax 6.981 nM Rattus norvegicus
F 0.35 % Rattus norvegicus
T1/2 4.04 hr Rattus norvegicus
T1/2 4.17 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 2.33 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 = 1.8 nM 8.74 Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubat... 34115499
Programmed cell death protein 1/Programmed cell death 1 ligand 1 IC50 = 2.8 nM 8.55 Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HT... 38465588
Programmed cell death 1 ligand 1 Kd = 3.34 nM 8.48 Binding affinity to human PD-L1 assessed as dissociation constant by surface pla... 34115499
Programmed cell death protein 1 Kd = 3.34 nM 8.48 Binding affinity to human PD-1 assessed as dissociation constant by SPR assay 36126447
Programmed cell death 1 ligand 1 Kd = 3.7 nM 8.43 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 EC50 = 356.4 nM 6.45 Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfect... 38465588
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 375.0 nM 6.43 Inhibition of human PD-1/PD-L1 interaction in human Jurkat cells expressing PD-1... 34115499

Literature References

PubMed DOI Target Context # Activities
34115499 10.1021/acs.jmedchem.1c00392 ADMET 10
34115499 10.1021/acs.jmedchem.1c00392 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
38465588 10.1021/acs.jmedchem.4c00102 Programmed cell death protein 1/Programmed cell death 1 ligand 1 3
34115499 10.1021/acs.jmedchem.1c00392 Programmed cell death protein 1 1
34115499 10.1021/acs.jmedchem.1c00392 Programmed cell death 1 ligand 1 1
34115499 10.1021/acs.jmedchem.1c00392 Jurkat 1
34115499 10.1021/acs.jmedchem.1c00392 CHO-K1 1
34115499 10.1021/acs.jmedchem.1c00392 MC-38 1
34115499 10.1021/acs.jmedchem.1c00392 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36126447 10.1016/j.bmc.2022.117001 Programmed cell death protein 1 1
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 Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine