GPCRdb

CHEMBL3416781

Agent/drug
Bioactivity

CHEMBL3416781

SMILES	CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Br)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey	XOSDFDDQMHOETR-QPXQOZNCSA-N

Chemical Properties

Hydrogen bond acceptors	12
Hydrogen bond donors	5
Rotatable bonds	8
Molecular weight (Da)	589.2

Database connections

ChEMBL_compound_ids PubChem GPCRdb

Bioactivities

Affinity
Potency

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

A_2A	AA2AR	Human	Adenosine	A	pKi	7.54	7.54	7.54	ChEMBL
A₃	AA3R	Human	Adenosine	A	pKi	5.88	5.88	5.88	ChEMBL

Showing 1 to 2 of 2 entries

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

A_2A	AA2AR	Human	Adenosine	A	pEC50	7.37	7.37	7.37	ChEMBL
A_2B	AA2BR	Human	Adenosine	A	pEC50	5.03	5.03	5.03	ChEMBL

Showing 1 to 2 of 2 entries

CHEMBL3416781

Drug properties

Molecular type	Small molecule
Physiological/Surrogate	Surrogate
Approved drug	No

Distribution across phases (no. indications)

Phase I 0

Phase II 0

Phase III 0

Phase IV 0

Database connections

ChEMBL_compound_ids PubChem GPCRdb

Compound is not listed as a drug.