Compound Detail

CHEMBL495464

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Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495464
Phase	Preclinical
Structure Type	MOL
InChI Key	OHTMMULBWQHGBT-JRJWNBDDSA-N
Parent Compound	CHEMBL1187265
Active Moiety	CHEMBL1187265

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.2

MW (Da)

5.19

ALogP

HBA

HBD

3.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.47

IC50 1 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	9.64	9.64	0.2	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	8.47	8.47	3.4	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.41	7.41	39.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	0.23	nM	9.64	Displacement of [3H]WIN-35428 from dopamine transporter	18434164
Sodium-dependent noradrenaline transporter	Ki	=	3.4	nM	8.47	Displacement of [3H]nisoxetine from norepinephrine transporter	18434164
Sodium-dependent serotonin transporter	Ki	=	39.0	nM	7.41	Displacement of [3H]paroxetine from serotonin transporter	18434164

PubMed	DOI	Target Context	# Activities
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent dopamine transporter	1
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent noradrenaline transporter	1
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine