Compound Detail

CHEMBL435199

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)NC(=O)[C@@H](N)CCCCCN)C(C)(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL435199
Phase	Preclinical
Structure Type	MOL
InChI Key	KDAYPBODTWHIKT-LWKXKDDLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

826.1

MW (Da)

0.72

ALogP

HBA

HBD

306.2

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL4123	IC50	6.88	6.88	133.0	1
Neurotensin receptor type 2 CHEMBL2514	IC50	6.3	6.3	500.0	1
Sortilin CHEMBL3091	IC50	4.27	4.27	53700.0	1

Parameter	Value	Units	Species
T1/2	24.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	IC50	=	133.0	nM	6.88	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma...	12954066
Neurotensin receptor type 2	IC50	=	500.0	nM	6.3	Evaluated for binding affinity by inhibiting binding of [125I]Tyr(3)-NT to human...	12954066
Sortilin	IC50	=	53700.0	nM	4.27	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