Compound Detail

CHEMBL339139

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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)CCCN)C(=O)N[C@@H](CC(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339139
Phase	Preclinical
Structure Type	MOL
InChI Key	VXHBEXCNGBFYIK-ODKJCKIQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

775.0

MW (Da)

-0.84

ALogP

HBA

HBD

310.7

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	IC50	9.23	9.23	0.6	1
Neurotensin receptor type 2 CHEMBL2514	IC50	8.52	8.52	3.0	1
Sortilin CHEMBL3091	IC50	5.85	5.85	1400.0	1

Parameter	Value	Units	Species
T1/2	2.233	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	IC50	=	0.59	nM	9.23	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma...	12954066
Neurotensin receptor type 2	IC50	=	3.0	nM	8.52	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066
Sortilin	IC50	=	1400.0	nM	5.85	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