Compound Detail

CHEMBL5197008

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CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5197008
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHZFEBZMBHOQIK-WHFCDURNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

-2.42

ALogP

HBA

HBD

213.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 7.47

IC50 2 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
V-type immunoglobulin domain-containing suppressor of T-cell activation CHEMBL4523457	IC50	7.77	7.77	17.0	1
Programmed cell death 1 ligand 1 CHEMBL4523448	EC50	7.47	7.47	33.8	1
Programmed cell death 1 ligand 1 CHEMBL3580522	IC50	7.43	7.43	37.0	1
Unchecked CHEMBL612545	EC50	7.31	7.31	49.4	1
Programmed cell death 1 ligand 2 CHEMBL4523499	EC50	7.26	7.26	55.0	1
Programmed cell death 1 ligand 1 CHEMBL3580522	EC50	7.25	7.25	56.4	1
Programmed cell death 1 ligand 2 CHEMBL3713006	EC50	6.83	6.83	149.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
V-type immunoglobulin domain-containing suppressor of T-cell activation	IC50	=	17.0	nM	7.77	Inhibition of VISTA (unknown origin)	33454550
Programmed cell death 1 ligand 1	EC50	=	33.79	nM	7.47	Inhibition of PD-L1 in mouse splenocytes assessed as increase in INFgamma releas...	31761384
Programmed cell death 1 ligand 1	IC50	=	37.0	nM	7.43	Inhibition of PD-L1 (unknown origin)	33454550
Unchecked	EC50	=	49.35	nM	7.31	Inhibition of VISTA/PD-1 interaction in human PBMCs assessed as increase in INFg...	31761384
Programmed cell death 1 ligand 2	EC50	=	54.98	nM	7.26	Inhibition of PD-L2 in mouse splenocytes assessed as increase in INFgamma produc...	31761384
Programmed cell death 1 ligand 1	EC50	=	56.43	nM	7.25	Inhibition of PD-L1 in human PBMCs assessed as increase in INFgamma production	31761384
Programmed cell death 1 ligand 2	EC50	=	149.0	nM	6.83	Inhibition of PD-L2 in human PBMCs assessed as increase in INFgamma production	31761384

PubMed	DOI	Target Context	# Activities
31761384	10.1016/j.ejmech.2019.111876	Programmed cell death 1 ligand 1	2
31761384	10.1016/j.ejmech.2019.111876	Programmed cell death 1 ligand 2	2
33454550	10.1016/j.ejmech.2021.113170	Programmed cell death 1 ligand 1	1
33454550	10.1016/j.ejmech.2021.113170	V-type immunoglobulin domain-containing suppressor of T-cell activation	1
31761384	10.1016/j.ejmech.2019.111876	Unchecked	1

Data from ChEMBL 36 via Core Engine