Compound Detail

CHEMBL67387

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COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67387
Phase	Preclinical
Structure Type	MOL
InChI Key	XUBVUMLIQBPHGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.2

MW (Da)

3.03

ALogP

HBA

HBD

29.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.01

Ki 5 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.02	8.02	9.6	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.01	8.01	9.9	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.01	8.01	9.8	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.58	7.58	26.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.56	7.56	27.8	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.41	7.41	38.8	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.0	7.0	100.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.74	6.74	182.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.98	5.98	1039.0	1
Norepinephrine transporter CHEMBL304	IC50	5.8	5.8	1590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	9.63	nM	8.02	Binding affinity to serotonin transporter (SERT) in membranes of cells selective...	15080991
Sodium-dependent serotonin transporter	IC50	=	9.88	nM	8.01	Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus...	8464040
Sodium-dependent serotonin transporter	Ki	=	9.82	nM	8.01	Binding affinity to serotonin transporter (SERT) in rat forebrain tissue	15080991
Sodium-dependent dopamine transporter	IC50	=	26.0	nM	7.58	In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopam...	9397165
Sodium-dependent dopamine transporter	IC50	=	27.8	nM	7.56	Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl es...	8464040
Sodium-dependent serotonin transporter	IC50	=	38.8	nM	7.41	In vitro inhibitory activity against radioligand [3H]paroxetine binding to serot...	9397165
Sodium-dependent dopamine transporter	Ki	=	100.0	nM	7.0	Binding affinity to dopamine transporter (DAT) in rat forebrain tissue	15080991
Sodium-dependent dopamine transporter	Ki	=	182.0	nM	6.74	Binding affinity to dopamine transporter in membranes of cells selectively expre...	15080991
Sodium-dependent noradrenaline transporter	Ki	=	1039.0	nM	5.98	Binding affinity to norepinephrine (NE) transporter in membranes of cells select...	15080991
Norepinephrine transporter	IC50	=	1590.0	nM	5.8	In vitro inhibitory activity against radioligand [3H]-nisoxatine binding to nore...	9397165

PubMed	DOI	Target Context	# Activities
15080991	10.1016/j.bmcl.2004.02.043	Sodium-dependent dopamine transporter	2
15080991	10.1016/j.bmcl.2004.02.043	Sodium-dependent serotonin transporter	2
15080991	10.1016/j.bmcl.2004.02.043	Monoamine transporters; serotonin & dopamine	2
15080991	10.1016/j.bmcl.2004.02.043	Serotonin and norepinephrine transporters (SERT/NET)	2
8464040	10.1021/jm00059a010	Sodium-dependent dopamine transporter	1
8464040	10.1021/jm00059a010	Sodium-dependent serotonin transporter	1
8464040	10.1021/jm00059a010	Unchecked	1
9397165	10.1021/jm970492z	Sodium-dependent dopamine transporter	1
9397165	10.1021/jm970492z	Norepinephrine transporter	1
9397165	10.1021/jm970492z	Sodium-dependent serotonin transporter	1
9397165	10.1021/jm970492z	Monoamine transporters; Norepininephrine & dopamine	1
9397165	10.1021/jm970492z	Monoamine transporters; serotonin & dopamine	1
15080991	10.1016/j.bmcl.2004.02.043	Norepinephrine transporter	1
15080991	10.1016/j.bmcl.2004.02.043	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine