Compound Detail

CHEMBL336836

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CCNC(=N)NCCC[C@H](N)C(=O)/N=C(/N)NCCC[C@H](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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336836
Phase	Preclinical
Structure Type	BOTH
InChI Key	JQOMFKZSHXBCPP-VDXNIVNJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

845.1

MW (Da)

-0.66

ALogP

HBA

HBD

332.6

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	IC50	9.6	9.6	0.2	1
Neurotensin receptor type 2 CHEMBL2514	IC50	9.52	9.52	0.3	1
Sortilin CHEMBL3091	IC50	6.32	6.32	480.0	1

Parameter	Value	Units	Species
T1/2	0.525	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	IC50	=	0.25	nM	9.6	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma...	12954066
Neurotensin receptor type 2	IC50	=	0.3	nM	9.52	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066
Sortilin	IC50	=	480.0	nM	6.32	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