Compound Detail

CHEMBL186306

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O=C(OCCF)C1C2CCC(CC1c1ccc(I)cc1)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL186306
Phase	Preclinical
Structure Type	MOL
InChI Key	DRKNLRWFPBQBFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.2

MW (Da)

3.03

ALogP

HBA

HBD

38.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	9.74	9.74	0.2	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	9.07	9.07	0.8	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.3	8.3	5.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.18	nM	9.74	Displacement of [3H]cyanoimiprimine from serotonin transporter of rat cerebral c...	15482938
Sodium-dependent dopamine transporter	Ki	=	0.85	nM	9.07	Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate	15482938
Sodium-dependent dopamine transporter	Ki	=	5.0	nM	8.3	Inhibition of [18F]PET binding to dopamine transporter of human brain	15482938

PubMed	DOI	Target Context	# Activities
15482938	10.1016/j.bmcl.2004.08.049	Sodium-dependent dopamine transporter	2
15482938	10.1016/j.bmcl.2004.08.049	Sodium-dependent serotonin transporter	1
15482938	10.1016/j.bmcl.2004.08.049	Monoamine transporters; serotonin & dopamine	1

Data from ChEMBL 36 via Core Engine