Compound Detail

CHEMBL337721

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC/N=C(/N)NC(=O)[C@@H](N)CCCN1CCN=C1N)C(=O)N[C@@H](CC(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337721
Phase	Preclinical
Structure Type	MOL
InChI Key	YAKLGSFYTUQYBF-VDXNIVNJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

843.0

MW (Da)

-1.17

ALogP

HBA

HBD

326.3

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 2 CHEMBL2514	IC50	9.64	9.64	0.2	1
Neurotensin receptor type 1 CHEMBL4123	IC50	8.92	8.92	1.2	1
Sortilin CHEMBL3091	IC50	6.23	6.23	590.0	1

Parameter	Value	Units	Species
T1/2	0.275	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 2	IC50	=	0.23	nM	9.64	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066
Neurotensin receptor type 1	IC50	=	1.2	nM	8.92	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma...	12954066
Sortilin	IC50	=	590.0	nM	6.23	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066

PubMed	DOI	Target Context	# Activities
12954066	10.1021/jm0300633	Neurotensin receptor type 1	1
12954066	10.1021/jm0300633	Neurotensin receptor type 2	1
12954066	10.1021/jm0300633	Sortilin	1
12954066	10.1021/jm0300633	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine