Compound Detail

CHEMBL58253

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CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL58253
Phase	Preclinical
Structure Type	MOL
InChI Key	AUASRRWSKHUBGZ-YBFXNURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

4.27

ALogP

HBA

HBD

29.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.36	8.36	4.4	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	6.19	6.19	652.0	1
Norepinephrine transporter CHEMBL304	Ki	6.17	6.17	672.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	4.4	nM	8.36	Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending ...	11960503
Sodium-dependent dopamine transporter	Ki	=	652.0	nM	6.19	Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter in...	11960503
Norepinephrine transporter	Ki	=	672.0	nM	6.17	Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter...	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