Compound Detail

CHEMBL447750

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CC(C)(C)c1ccc(C2CCC(CN)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL447750
Phase	Preclinical
Structure Type	MOL
InChI Key	OOZOQFAQHUVOAM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

3.16

ALogP

HBA

HBD

35.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.2

Ki 1 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.2	6.2	636.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.63	5.63	2322.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.37	5.37	4301.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.34	5.34	4543.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	636.0	nM	6.2	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells	19201198
Sodium-dependent noradrenaline transporter	IC50	=	2322.0	nM	5.63	Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells	19201198
Sodium-dependent dopamine transporter	IC50	=	4301.0	nM	5.37	Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells	19201198
Sodium-dependent noradrenaline transporter	Ki	=	4543.0	nM	5.34	Displacement of [125I]RTI55 from human NET expressed in HEK cells	19201198

PubMed	DOI	Target Context	# Activities
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent dopamine transporter	2
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent serotonin transporter	2
19201198	10.1016/j.bmc.2009.01.023	Sodium-dependent noradrenaline transporter	2

Data from ChEMBL 36 via Core Engine