Compound Detail

CHEMBL4299466

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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	CHEMBL4299466
Phase	Preclinical
Structure Type	MOL
InChI Key	PEUVJNALVBXTKV-MJEAINFQSA-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

IC50 4 meas. best 7.05

Ki 4 meas. best 8.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	8.47	8.47	3.4	1
Mu-type opioid receptor CHEMBL233	Ki	7.57	7.57	27.0	1
Substance-P receptor CHEMBL4027	Ki	7.21	7.21	61.0	1
Mu-type opioid receptor CHEMBL233	IC50	7.05	7.05	89.1	1
Delta-type opioid receptor CHEMBL3222	IC50	6.99	6.99	102.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.64	6.64	230.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.58	6.58	260.0	1
Delta-type opioid receptor CHEMBL236	IC50	6.35	6.35	446.7	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	21.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	3.4	nM	8.47	Displacement of [3H]SP from recombinant human neurokinin-1 receptor expressed in...	26465170
Mu-type opioid receptor	Ki	=	27.0	nM	7.57	Binding affinity to mu opioid receptor (unknown origin)	26465170
Substance-P receptor	Ki	=	61.0	nM	7.21	Displacement of [3H]SP from rat neurokinin-1 receptor expressed in CHO cells inc...	26465170
Mu-type opioid receptor	IC50	=	89.13	nM	7.05	Binding affinity to mu opioid receptor (unknown origin)	26465170
Delta-type opioid receptor	IC50	=	102.0	nM	6.99	Agonist activity at delta opioid receptor in ICR mouse isolated vas deferens ass...	26465170
Mu-type opioid receptor	IC50	=	230.0	nM	6.64	Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum asse...	26465170
Delta-type opioid receptor	Ki	=	260.0	nM	6.58	Binding affinity to delta opioid receptor (unknown origin)	26465170
Delta-type opioid receptor	IC50	=	446.68	nM	6.35	Binding affinity to delta opioid receptor (unknown origin)	26465170

Literature References

PubMed	DOI	Target Context	# Activities
26465170	10.1021/acs.jmedchem.5b01170	Substance-P receptor	4
26465170	10.1021/acs.jmedchem.5b01170	Mu-type opioid receptor	3
26465170	10.1021/acs.jmedchem.5b01170	Delta-type opioid receptor	3
26465170	10.1021/acs.jmedchem.5b01170	Unchecked	1

Data from ChEMBL 36 via Core Engine