Compound Detail

CHEMBL3786771

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CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786771
Phase	Preclinical
Structure Type	MOL
InChI Key	YXXATZDEYWHQOU-SCOZEBLISA-N
Parent Compound	CHEMBL3787711
Active Moiety	CHEMBL3787711

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1047.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H85F9N14O18
MW	1389.34

Activity Summary

Ki 2 meas. best 9.23

IC50 1 meas. best 8.76

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	Ki	9.23	9.0	0.6	2
Neurotensin receptor type 1 CHEMBL4123	IC50	8.76	8.76	1.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	Ki	=	0.59	nM	9.23	Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr...	26824643
Neurotensin receptor type 1	Ki	=	1.7	nM	8.77	Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr...	26824643
Neurotensin receptor type 1	IC50	=	1.738	nM	8.76	Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr...	26824643

Literature References

PubMed	DOI	Target Context	# Activities
26824643	10.1021/acs.jmedchem.5b01495	Neurotensin receptor type 1	4
26824643	10.1021/acs.jmedchem.5b01495	Neurotensin receptor type 2	1

Data from ChEMBL 36 via Core Engine