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Compound Detail

CHEMBL5403275

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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403275
Phase Preclinical
Structure Type MOL
InChI Key YCHPIMKSTJPEFJ-PXMSFUJDSA-N
3
Targets
5
Activities
3
Assay Types
21
PK Parameters
8
Publications
0
Known Names

Molecular Properties

849.5
MW (Da)
7.66
ALogP
8
HBA
4
HBD
144.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H53ClN6O5S
MW 849.50
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness -0.96

Activity Summary

Kd 3 meas. best 7.36
EC50 1 meas. best 6.04
IC50 1 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 8.74 1.8 1
Programmed cell death 1 ligand 1
CHEMBL3580522
 Kd 7.36 7.36 43.7 1
Programmed cell death 1 ligand 1
CHEMBL4523448
 Kd 6.66 6.51 217.7 2
Programmed cell death protein 1/Programmed cell death 1 ligand 1
CHEMBL4523993
 EC50 6.04 6.04 920.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 718.8 ng.hr.mL-1 Rattus norvegicus
AUC 831.7 ng.hr.mL-1 Rattus norvegicus
AUC 1164.9 ng.hr.mL-1 Rattus norvegicus
AUC 1173.7 ng.hr.mL-1 Rattus norvegicus
AUC 4673.24 ng.hr.mL-1 Mus musculus
AUC 14501.64 ng.hr.mL-1 Mus musculus
CL 21.67 mL.min-1.kg-1 Rattus norvegicus
CL 122.55 mL.min-1.kg-1 Mus musculus
Cmax 207.89 nM Rattus norvegicus
Cmax 1811.65 nM Mus musculus
MRT 19.9 hr Rattus norvegicus
MRT 7.1 hr Rattus norvegicus
MRT 9.84 hr Mus musculus
T1/2 18.1 hr Rattus norvegicus
T1/2 2.6 hr Rattus norvegicus
T1/2 14.59 hr Mus musculus
Tmax 0.083 hr Rattus norvegicus
Tmax 3.3 hr Rattus norvegicus
Tmax 2.4 hr Mus musculus
Vd 31.0 L.kg-1 Rattus norvegicus
Vd 39.16 L.kg-1 Mus musculus

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 GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin)... 37480153
Programmed cell death 1 ligand 1 Kd = 43.7 nM 7.36 Binding affinity to human PD-L1 assessed as dissociation constant by SPR analysi... 37480153
Programmed cell death 1 ligand 1 Kd = 217.7 nM 6.66 Binding affinity to mouse PD-L1 assessed as dissociation constant by SPR analysi... 37480153
Programmed cell death 1 ligand 1 Kd = 437.8 nM 6.36 Binding affinity to mouse PD-L1 assessed as dissociation constant by MST analysi... 37480153
Programmed cell death protein 1/Programmed cell death 1 ligand 1 EC50 = 920.0 nM 6.04 Inhibition of interaction of PD-1 (unknown origin) expressed in Jurkat T cells c... 37480153

Literature References

PubMed DOI Target Context # Activities
37480153 10.1021/acs.jmedchem.3c00479 ADMET 62
37480153 10.1021/acs.jmedchem.3c00479 B16-F10 12
37480153 10.1021/acs.jmedchem.3c00479 Programmed cell death protein 1/Programmed cell death 1 ligand 1 4
37480153 10.1021/acs.jmedchem.3c00479 Programmed cell death 1 ligand 1 3
37480153 10.1021/acs.jmedchem.3c00479 HepG2 3
38587857 10.1021/acs.jmedchem.3c02231 B16-F10 3
37480153 10.1021/acs.jmedchem.3c00479 Jurkat 1
38587857 10.1021/acs.jmedchem.3c02231 ADMET 1

Data from ChEMBL 36 via Core Engine