Compound Detail

CHEMBL2096877

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Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(C)cc2)N3C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2096877
Phase	Preclinical
Structure Type	MOL
InChI Key	DTGXSBMWMFLEGI-JRRMTSHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.5

MW (Da)

5.04

ALogP

HBA

HBD

3.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.87

Ki 2 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	8.87	8.87	1.4	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.6	6.6	250.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.41	6.41	390.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.11	6.11	780.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.0	6.0	1010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	1.35	nM	8.87	Displacement of [3H]WIN-35428 from DAT	16279803
Sodium-dependent serotonin transporter	Ki	=	250.0	nM	6.6	Displacement of [3H]paroxetine from 5HTT	16279803
Sodium-dependent noradrenaline transporter	Ki	=	390.0	nM	6.41	Displacement of [3H]nisoxetine from NET	16279803
Sodium-dependent noradrenaline transporter	IC50	=	780.0	nM	6.11	Displacement of [3H]nisoxetine from NET	16279803
Sodium-dependent serotonin transporter	IC50	=	1010.0	nM	6.0	Displacement of [3H]paroxetine from 5HTT	16279803

PubMed	DOI	Target Context	# Activities
16279803	10.1021/jm0582423	Sodium-dependent noradrenaline transporter	2
16279803	10.1021/jm0582423	Sodium-dependent serotonin transporter	2
16279803	10.1021/jm0582423	Unchecked	2
16279803	10.1021/jm0582423	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine