Compound Detail

CHEMBL5273118

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CN(CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273118
Phase	Preclinical
Structure Type	MOL
InChI Key	UWXLBLFCZDJRKI-CNNODRBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

3.90

ALogP

HBA

HBD

85.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 8.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	8.69	7.38	2.0	2
D(3) dopamine receptor CHEMBL234	Ki	7.71	7.21	19.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	2.03	nM	8.69	Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ...	34699207
D(3) dopamine receptor	Ki	=	19.5	nM	7.71	Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ...	34699207
D(3) dopamine receptor	Ki	=	196.0	nM	6.71	Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed...	34699207
D(2) dopamine receptor	Ki	=	853.0	nM	6.07	Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed...	34699207

PubMed	DOI	Target Context	# Activities
34699207	10.1021/acs.jmedchem.1c01433	D(2) dopamine receptor	2
34699207	10.1021/acs.jmedchem.1c01433	D(3) dopamine receptor	2
34699207	10.1021/acs.jmedchem.1c01433	Unchecked	2

Data from ChEMBL 36 via Core Engine