Compound Detail

CHEMBL2021581

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COCC[C@H]1[C@@]2(c3ccc(Cl)c(Cl)c3)CNC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2021581
Phase	Preclinical
Structure Type	MOL
InChI Key	CIVPMJLKYXGWQT-KFWWJZLASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.2

MW (Da)

3.51

ALogP

HBA

HBD

21.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.5	7.5	31.6	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.9	6.9	125.9	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	31.62	nM	7.5	Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v...	20170186
Sodium-dependent dopamine transporter	Ki	=	125.89	nM	6.9	Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir...	20170186
Sodium-dependent noradrenaline transporter	Ki	=	1000.0	nM	6.0	Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi...	20170186

PubMed	DOI	Target Context	# Activities
20170186	10.1021/jm901818u	Sodium-dependent dopamine transporter	1
20170186	10.1021/jm901818u	Sodium-dependent noradrenaline transporter	1
20170186	10.1021/jm901818u	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine