Compound Detail

CHEMBL262202

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CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL262202
Phase	Preclinical
Structure Type	BOTH
InChI Key	WCSPDMCSKYUFBX-ZJZGAYNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

598.8

MW (Da)

-0.45

ALogP

HBA

HBD

220.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 2 meas. best 8.74

EC50 1 meas. best 6.29

IC50 1 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.74	8.74	1.8	1
Neuropeptide FF receptor 2 CHEMBL5952	Ki	8.18	8.18	6.6	1
Neuropeptide FF receptor 2 CHEMBL5952	EC50	6.29	6.29	517.0	1
Neuropeptide Y receptor type 2 CHEMBL3309	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.8	nM	8.74	Binding affinity to NPFFR in rat spinal cord by competitive ligand binding assay	32673481
Neuropeptide FF receptor 2	Ki	=	6.6	nM	8.18	Displacement of [125I]EYF from human NPFFR2 expressed in CHO cell membranes	32673481
Neuropeptide FF receptor 2	EC50	=	517.0	nM	6.29	Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition o...	32673481
Neuropeptide Y receptor type 2	IC50	=	40000.0	nM	4.4	50% displacement of specifically bound [3H]NPY2 from rat brain membranes.	7707318

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
32673481	10.1021/acs.jmedchem.0c00643	Neuropeptide FF receptor 2	2
7707318	10.1021/jm00007a012	Neuropeptide Y receptor type 2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
32673481	10.1021/acs.jmedchem.0c00643	Unchecked	1

Data from ChEMBL 36 via Core Engine