Compound Detail

CHEMBL4473739

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NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473739
Phase	Preclinical
Structure Type	MOL
InChI Key	NBDHEWVPZVSZLX-GEKCLDMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

-2.35

ALogP

HBA

HBD

134.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.6

EC50 2 meas. best 6.12

IC50 1 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL3688	Ki	7.6	7.6	25.2	1
Adenosine receptor A1 CHEMBL226	IC50	7.06	7.06	87.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.3	6.3	495.0	1
Adenosine receptor A1 CHEMBL226	EC50	6.12	5.865	758.0	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.72	5.72	1910.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.68	5.68	2090.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.63	5.63	2350.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.18	5.18	6610.0	1

Parameter	Value	Units	Species
Fu	0.8	-	Homo sapiens
Fu	0.8	-	Mus musculus
Fu	0.8	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	25.2	nM	7.6	Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep...	30605331
Adenosine receptor A1	IC50	=	87.0	nM	7.06	Agonist activity at human A1A adenosine receptor expressed in HEK cells assessed...	30605331
Adenosine receptor A1	Ki	=	495.0	nM	6.3	Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine recep...	30605331
Adenosine receptor A1	EC50	=	758.0	nM	6.12	Agonist activity at human A1A adenosine receptor expressed in HEK cell membranes...	30605331
5-hydroxytryptamine receptor 2B	Ki	=	1910.0	nM	5.72	Inhibition of 5HT2B (unknown origin)	30605331
Sigma intracellular receptor 2	Ki	=	2090.0	nM	5.68	Inhibition of sigma receptor 2 (unknown origin)	30605331
5-hydroxytryptamine receptor 2C	Ki	=	2350.0	nM	5.63	Inhibition of 5HT2C (unknown origin)	30605331
Adenosine receptor A1	EC50	=	2460.0	nM	5.61	Agonist activity at human A1A adenosine receptor expressed in CHOKI cells assess...	30605331
Sodium-dependent dopamine transporter	Ki	=	6610.0	nM	5.18	Inhibition of DAT (unknown origin)	30605331

PubMed	DOI	Target Context	# Activities
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A1	6
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A3	3
30605331	10.1021/acs.jmedchem.8b01662	ADMET	3
30605331	10.1021/acs.jmedchem.8b01662	Mus musculus	2
33031923	10.1016/j.bmcl.2020.127599	Enterovirus A71	2
33031923	10.1016/j.bmcl.2020.127599	Vero 76	2
33031923	10.1016/j.bmcl.2020.127599	Unchecked	2
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A2a	1
30605331	10.1021/acs.jmedchem.8b01662	5-hydroxytryptamine receptor 2B	1
30605331	10.1021/acs.jmedchem.8b01662	5-hydroxytryptamine receptor 2C	1
30605331	10.1021/acs.jmedchem.8b01662	Sigma intracellular receptor 2	1
30605331	10.1021/acs.jmedchem.8b01662	Sodium-dependent dopamine transporter	1
30605331	10.1021/acs.jmedchem.8b01662	Unchecked	1

Data from ChEMBL 36 via Core Engine