Compound Detail

CHEMBL4092411

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CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4092411
Phase	Preclinical
Structure Type	MOL
InChI Key	QHRWVXZCSCFZGP-QDEZUTFSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.9

MW (Da)

0.77

ALogP

HBA

HBD

131.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.94

EC50 3 meas. best 6.9

IC50 2 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane domain-containing protein TMIGD3 CHEMBL3712907	Ki	7.94	7.94	11.5	1
Adenosine receptor A3 CHEMBL1075269	Ki	7.47	7.47	34.0	1
Sodium-dependent dopamine transporter CHEMBL238	EC50	6.9	6.485	127.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.4	6.4	396.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	EC50	5.82	5.82	1520.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.57	5.57	2690.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.49	5.49	3240.0	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transmembrane domain-containing protein TMIGD3	Ki	=	11.5	nM	7.94	Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr...	28319392
Adenosine receptor A3	Ki	=	34.0	nM	7.47	Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr...	28319392
Sodium-dependent dopamine transporter	EC50	=	127.0	nM	6.9	Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	IC50	=	396.0	nM	6.4	Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ...	28319392
Sodium-dependent dopamine transporter	EC50	=	860.0	nM	6.07	Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent noradrenaline transporter	EC50	=	1520.0	nM	5.82	Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c...	28319392
Sodium-dependent noradrenaline transporter	IC50	=	2690.0	nM	5.57	Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed ...	28319392
5-hydroxytryptamine receptor 2C	Ki	=	3240.0	nM	5.49	Displacement of [3H]Mesulergine from human 5-HT2C receptor	28319392
Alpha-2B adrenergic receptor	Ki	=	5000.0	nM	5.3	Displacement of [3H]Rauwolscine from human adrenergic alpha2B receptor	28319392

PubMed	DOI	Target Context	# Activities
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent dopamine transporter	7
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent serotonin transporter	6
28319392	10.1021/acs.jmedchem.7b00141	Sodium-dependent noradrenaline transporter	5
33062176	10.1021/acsmedchemlett.9b00637	Adenosine receptor A1	2
33062176	10.1021/acsmedchemlett.9b00637	Adenosine receptor A2a	2
35152062	10.1016/j.ejmech.2022.114103	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
28319392	10.1021/acs.jmedchem.7b00141	Transmembrane domain-containing protein TMIGD3	1
28319392	10.1021/acs.jmedchem.7b00141	Adenosine receptor A3	1
28319392	10.1021/acs.jmedchem.7b00141	5-hydroxytryptamine receptor 2C	1
28319392	10.1021/acs.jmedchem.7b00141	Alpha-2B adrenergic receptor	1
28319392	10.1021/acs.jmedchem.7b00141	Alpha-1A adrenergic receptor	1
28319392	10.1021/acs.jmedchem.7b00141	Alpha-1B adrenergic receptor	1
28319392	10.1021/acs.jmedchem.7b00141	Alpha-1D adrenergic receptor	1
28319392	10.1021/acs.jmedchem.7b00141	Alpha-2C adrenergic receptor	1

Data from ChEMBL 36 via Core Engine