Compound Detail

CHEMBL297507

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1I

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL297507
Phase	Preclinical
Structure Type	MOL
InChI Key	BSMPOYNWUIFFDN-KCNJBTMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.3

MW (Da)

3.25

ALogP

HBA

HBD

38.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.16

Ki 2 meas. best 10.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	10.2	10.2	0.1	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	9.16	9.16	0.7	1
Norepinephrine transporter CHEMBL304	Ki	7.05	7.05	89.0	1
Norepinephrine transporter CHEMBL304	IC50	6.83	6.83	148.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.48	6.48	329.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.063	nM	10.2	Inhibition of [3H]paroxetine binding at serotonin transporter was determined	12723940
Sodium-dependent serotonin transporter	IC50	=	0.69	nM	9.16	Inhibition of [3H]paroxetine binding at serotonin transporter was determined	12723940
Norepinephrine transporter	Ki	=	89.0	nM	7.05	Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen...	12723940
Norepinephrine transporter	IC50	=	148.0	nM	6.83	Inhibition of [3H]nisoxetine binding at norepinephrine transporter	12723940
Sodium-dependent dopamine transporter	IC50	=	329.0	nM	6.48	Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined	12723940

PubMed	DOI	Target Context	# Activities
12723940	10.1021/jm030092d	Sodium-dependent serotonin transporter	2
12723940	10.1021/jm030092d	Norepinephrine transporter	2
12723940	10.1021/jm030092d	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine