Compound Detail

CHEMBL60915

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Clc1ccc(/C=C2\CN3C4CCC3C(COc3ccc(I)cc3)C2C4)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60915
Phase	Preclinical
Structure Type	MOL
InChI Key	XVYLXXCGYQYRLP-OQLLNIDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.2

MW (Da)

6.54

ALogP

HBA

HBD

12.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	5.93	5.93	1170.0	1
Norepinephrine transporter CHEMBL304	Ki	5.6	5.6	2510.0	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	1170.0	nM	5.93	Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending ...	11960503
Norepinephrine transporter	Ki	=	2510.0	nM	5.6	Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter...	11960503
Sodium-dependent dopamine transporter	Ki	=	13700.0	nM	4.86	Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter in...	11960503

PubMed	DOI	Target Context	# Activities
11960503	10.1021/jm0105373	Unchecked	3
11960503	10.1021/jm0105373	Sodium-dependent dopamine transporter	1
11960503	10.1021/jm0105373	Sodium-dependent serotonin transporter	1
11960503	10.1021/jm0105373	Norepinephrine transporter	1

Data from ChEMBL 36 via Core Engine