Compound Detail

CHEMBL406030

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL406030
Phase	Preclinical
Structure Type	MOL
InChI Key	IRIFESWSRQBRPW-CKWXOEDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1092.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H63F6N9O8
MW	1092.15

Activity Summary

EC50 3 meas. best 7.51

Ki 3 meas. best 8.85

IC50 2 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	8.85	8.85	1.4	1
Substance-P receptor CHEMBL4027	Ki	8.21	8.21	6.1	1
Mu-type opioid receptor CHEMBL270	Ki	8.17	8.17	6.8	1
Delta-type opioid receptor CHEMBL236	EC50	7.51	7.215	31.0	2
Mu-type opioid receptor CHEMBL4354	IC50	7.28	7.28	52.0	1
Mu-type opioid receptor CHEMBL270	EC50	7.14	7.14	72.0	1
Delta-type opioid receptor CHEMBL3222	IC50	6.82	6.82	150.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	6.9	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	1.4	nM	8.85	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	18266313
Substance-P receptor	Ki	=	6.1	nM	8.21	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells	18266313
Mu-type opioid receptor	Ki	=	6.8	nM	8.17	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	18266313
Delta-type opioid receptor	EC50	=	31.0	nM	7.51	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	18266313
Mu-type opioid receptor	IC50	=	52.0	nM	7.28	Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i...	18266313
Mu-type opioid receptor	EC50	=	72.0	nM	7.14	Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay	18266313
Delta-type opioid receptor	EC50	=	120.0	nM	6.92	Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assa...	18266313
Delta-type opioid receptor	IC50	=	150.0	nM	6.82	Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ...	18266313

Literature References

PubMed	DOI	Target Context	# Activities
18266313	10.1021/jm070332f	Mu-type opioid receptor	6
18266313	10.1021/jm070332f	Delta-type opioid receptor	6
18266313	10.1021/jm070332f	Substance-P receptor	5
18266313	10.1021/jm070332f	Unchecked	2

Data from ChEMBL 36 via Core Engine