Compound Detail

CHEMBL1644379

COMPLANADINE A

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C[C@@H]1C[C@H]2Cc3ncc(-c4ccc5c(n4)C[C@@H]4C[C@@H](C)C[C@]56NCCC[C@H]46)cc3[C@]3(C1)NCCC[C@H]23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1644379
Name	COMPLANADINE A
Phase	Preclinical
Structure Type	MOL
InChI Key	CBERWKKQXZDPGS-AKGGLISVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.7

MW (Da)

5.74

ALogP

HBA

HBD

49.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X2 CHEMBL5849	EC50	6.16	5.22	691.8	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X2	EC50	=	691.83	nM	6.16	Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as...	28288109
Mas-related G-protein coupled receptor member X2	EC50	=	17782.79	nM	4.75	Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t...	28288109
Mas-related G-protein coupled receptor member X2	EC50	=	18000.0	nM	4.75	Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t...	28288109

PubMed	DOI	Target Context	# Activities
28288109	10.1038/nchembio.2334	Mas-related G-protein coupled receptor member X2	3
21215644	10.1016/j.bmc.2010.12.025	Beta-nerve growth factor	2
28288109	10.1038/nchembio.2334	Unchecked	1

Data from ChEMBL 36 via Core Engine