Compound Detail

CHEMBL3609617

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609617
Phase	Preclinical
Structure Type	BOTH
InChI Key	VUBAEISRKSELTE-OGPKSRJFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

721.7

MW (Da)

3.87

ALogP

HBA

HBD

175.6

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.52

EC50 2 meas. best 7.64

IC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	10.52	10.52	0.0	1
Substance-P receptor CHEMBL4027	Ki	7.82	7.82	15.0	1
Mu-type opioid receptor CHEMBL270	EC50	7.64	7.64	23.0	1
Mu-type opioid receptor CHEMBL270	Ki	7.31	7.31	49.0	1
Delta-type opioid receptor CHEMBL236	EC50	6.55	6.55	280.0	1
Delta-type opioid receptor CHEMBL3222	IC50	6.52	6.52	300.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.51	6.51	310.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.08	6.08	840.0	1

Parameter	Value	Units	Species
Ke	5.0	nM	Cavia porcellus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.03	nM	10.52	Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell...	26212775
Substance-P receptor	Ki	=	15.0	nM	7.82	Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells	26212775
Mu-type opioid receptor	EC50	=	23.0	nM	7.64	Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G...	26212775
Mu-type opioid receptor	Ki	=	49.0	nM	7.31	Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel...	26212775
Delta-type opioid receptor	EC50	=	280.0	nM	6.55	Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [...	26212775
Delta-type opioid receptor	IC50	=	300.0	nM	6.52	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	26212775
Delta-type opioid receptor	Ki	=	310.0	nM	6.51	Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1...	26212775
Mu-type opioid receptor	IC50	=	840.0	nM	6.08	Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio...	26212775

PubMed	DOI	Target Context	# Activities
26212775	10.1016/j.bmcl.2015.06.030	Mu-type opioid receptor	4
26212775	10.1016/j.bmcl.2015.06.030	Delta-type opioid receptor	4
26212775	10.1016/j.bmcl.2015.06.030	Substance-P receptor	3
26212775	10.1016/j.bmcl.2015.06.030	Unchecked	2

Data from ChEMBL 36 via Core Engine