Compound Detail

CHEMBL133798

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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)CCCNC(=N)NC(=O)[C@@H](N)CCCC[N+](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL133798
Phase	Preclinical
Structure Type	MOL
InChI Key	MNPDUJGZIRLSLW-CIYBFAGOSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

832.1

MW (Da)

0.51

ALogP

HBA

HBD

282.2

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	IC50	8.8	8.8	1.6	1
Neurotensin receptor type 2 CHEMBL2514	IC50	8.49	8.49	3.2	1
Sortilin CHEMBL3091	IC50	5.46	5.46	3500.0	1

Parameter	Value	Units	Species
T1/2	2.133	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	IC50	=	1.6	nM	8.8	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma...	12954066
Neurotensin receptor type 2	IC50	=	3.2	nM	8.49	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066
Sortilin	IC50	=	3500.0	nM	5.46	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