Compound Detail

CHEMBL4746896

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COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C(O)CF)CC3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746896
Phase	Preclinical
Structure Type	MOL
InChI Key	CFTYVILBDGWYNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

2.72

ALogP

HBA

HBD

87.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.19	8.19	6.4	2
Adenosine receptor A2a CHEMBL302	Ki	6.71	6.71	195.0	1
Adenosine receptor A1 CHEMBL226	Ki	4.78	4.78	16680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	6.4	nM	8.19	Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in C...	33548636
Adenosine receptor A2a	Ki	=	6.4	nM	8.19	Binding affinity to human adenosine A2A receptor measured by radioligand-based a...	34695776
Adenosine receptor A2a	Ki	=	195.0	nM	6.71	Displacement of [3H]-ZM241385 from A2A receptor in rat brain corpora striata inc...	33548636
Adenosine receptor A1	Ki	=	16680.0	nM	4.78	Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K...	33548636

PubMed	DOI	Target Context	# Activities
33548636	10.1016/j.ejmech.2021.113214	Adenosine receptor A2a	2
33548636	10.1016/j.ejmech.2021.113214	Adenosine receptor A1	1
33548636	10.1016/j.ejmech.2021.113214	Unchecked	1
34695776	10.1016/j.ejmech.2021.113907	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine