Compound Detail

CHEMBL1834385

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Nc1nccc(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1834385
Phase	Preclinical
Structure Type	MOL
InChI Key	DMEGQEWPMXDRMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

171.2

MW (Da)

1.73

ALogP

HBA

HBD

51.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.66

Kd 1 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	6.54	6.54	290.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.66	5.66	2200.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.4	5.4	3981.1	1
Aurora kinase A CHEMBL4722	Ki	4.8	4.8	15848.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	Kd	=	290.0	nM	6.54	Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturb...	21875802
Adenosine receptor A2a	Ki	=	2200.0	nM	5.66	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2...	35933788
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	15848.93	nM	4.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	No relevant target	2
21875802	10.1016/j.bmcl.2011.08.001	Heat shock protein HSP 90-alpha	1
35933788	10.1016/j.ejmech.2022.114620	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine