Compound Detail

CHEMBL1766204

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CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766204
Phase	Preclinical
Structure Type	MOL
InChI Key	KTIXRTOVKASTTK-VQFZVEARSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1219.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C62H76F6N10O9
MW	1219.34

Activity Summary

IC50 6 meas. best 9.78

EC50 4 meas. best 10.0

Ki 4 meas. best 10.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	10.12	10.12	0.1	1
Delta-type opioid receptor CHEMBL236	EC50	10.0	9.95	0.1	2
Substance-P receptor CHEMBL249	IC50	9.78	9.78	0.2	1
Mu-type opioid receptor CHEMBL270	EC50	9.24	9.24	0.6	2
Mu-type opioid receptor CHEMBL270	Ki	8.92	8.92	1.2	1
Delta-type opioid receptor CHEMBL3222	IC50	8.64	8.64	2.3	1
Mu-type opioid receptor CHEMBL270	IC50	8.6	8.6	2.5	1
Delta-type opioid receptor CHEMBL236	Ki	7.96	7.96	11.0	1
Substance-P receptor CHEMBL4027	Ki	7.89	7.89	13.0	1
Delta-type opioid receptor CHEMBL236	IC50	7.62	7.62	24.0	1
Substance-P receptor CHEMBL4027	IC50	7.28	7.28	52.5	1
Mu-type opioid receptor CHEMBL4354	IC50	7.17	7.17	68.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	13.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.075	nM	10.12	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	21366266
Delta-type opioid receptor	EC50	=	0.1	nM	10.0	Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells ...	21366266
Delta-type opioid receptor	EC50	=	0.1259	nM	9.9	Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells ...	21366266
Substance-P receptor	IC50	=	0.166	nM	9.78	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	21366266
Mu-type opioid receptor	EC50	=	0.5754	nM	9.24	Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses...	21366266
Mu-type opioid receptor	EC50	=	0.57	nM	9.24	Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses...	21366266
Mu-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	21366266
Delta-type opioid receptor	IC50	=	2.3	nM	8.64	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	21366266
Mu-type opioid receptor	IC50	=	2.512	nM	8.6	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	21366266
Delta-type opioid receptor	Ki	=	11.0	nM	7.96	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	21366266
Substance-P receptor	Ki	=	13.0	nM	7.89	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells	21366266
Delta-type opioid receptor	IC50	=	23.99	nM	7.62	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	21366266
Substance-P receptor	IC50	=	52.48	nM	7.28	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells	21366266
Mu-type opioid receptor	IC50	=	68.0	nM	7.17	Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio...	21366266

Literature References

PubMed	DOI	Target Context	# Activities
21366266	10.1021/jm101023r	Delta-type opioid receptor	6
21366266	10.1021/jm101023r	Mu-type opioid receptor	6
21366266	10.1021/jm101023r	Substance-P receptor	5
21366266	10.1021/jm101023r	Unchecked	2

Data from ChEMBL 36 via Core Engine