Compound Detail

CHEMBL4105127

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CCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4105127
Phase	Preclinical
Structure Type	MOL
InChI Key	IFKBZHLNXOYDHB-YWNJHDJRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.0

MW (Da)

2.22

ALogP

HBA

HBD

122.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.53

IC50 2 meas. best 5.94

Ki 2 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane domain-containing protein TMIGD3 CHEMBL3712907	Ki	8.24	8.24	5.8	1
Sodium-dependent dopamine transporter CHEMBL238	EC50	6.53	6.4	294.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	EC50	6.01	6.01	980.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.94	5.94	1145.0	1
Adenosine receptor A3 CHEMBL1075269	Ki	5.55	5.55	2810.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transmembrane domain-containing protein TMIGD3	Ki	=	5.78	nM	8.24	Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr...	28319392
Sodium-dependent dopamine transporter	EC50	=	294.0	nM	6.53	Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	EC50	=	535.0	nM	6.27	Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c...	28319392
Sodium-dependent noradrenaline transporter	EC50	=	980.0	nM	6.01	Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c...	28319392
Sodium-dependent dopamine transporter	IC50	=	1145.0	nM	5.94	Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ...	28319392
Adenosine receptor A3	Ki	=	2810.0	nM	5.55	Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr...	28319392
Sodium-dependent noradrenaline transporter	IC50	=	7900.0	nM	5.1	Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed ...	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
28319392	10.1021/acs.jmedchem.7b00141	Transmembrane domain-containing protein TMIGD3	1
28319392	10.1021/acs.jmedchem.7b00141	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine