Compound Detail

CHEMBL3608937

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=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	CHEMBL3608937
Phase	Preclinical
Structure Type	MOL
InChI Key	GVRKQRSTDMXZGX-VAQUTSCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

939.9

MW (Da)

4.11

ALogP

HBA

HBD

233.8

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.3

EC50 2 meas. best 7.23

IC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	10.3	10.3	0.1	1
Substance-P receptor CHEMBL4027	Ki	8.8	8.8	1.6	1
Mu-type opioid receptor CHEMBL270	Ki	7.96	7.96	11.0	1
Delta-type opioid receptor CHEMBL3222	IC50	7.89	7.89	13.0	1
Delta-type opioid receptor CHEMBL236	Ki	7.24	7.24	58.0	1
Mu-type opioid receptor CHEMBL270	EC50	7.23	7.23	59.0	1
Delta-type opioid receptor CHEMBL236	EC50	6.8	6.8	160.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.37	6.37	430.0	1

Parameter	Value	Units	Species
Ke	250.0	nM	Cavia porcellus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.05	nM	10.3	Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell...	26212775
Substance-P receptor	Ki	=	1.6	nM	8.8	Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells	26212775
Mu-type opioid receptor	Ki	=	11.0	nM	7.96	Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel...	26212775
Delta-type opioid receptor	IC50	=	13.0	nM	7.89	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	26212775
Delta-type opioid receptor	Ki	=	58.0	nM	7.24	Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1...	26212775
Mu-type opioid receptor	EC50	=	59.0	nM	7.23	Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G...	26212775
Delta-type opioid receptor	EC50	=	160.0	nM	6.8	Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [...	26212775
Mu-type opioid receptor	IC50	=	430.0	nM	6.37	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