Compound Detail

CHEMBL201531

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[2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201531
Phase	Preclinical
Structure Type	MOL
InChI Key	TVYLLZQTGLZFBW-TUYUVJPESA-N
Parent Compound	CHEMBL1066
Active Moiety	CHEMBL1066

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.4

MW (Da)

2.63

ALogP

HBA

HBD

32.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.72	5.72	1900.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.44	5.44	3600.0	1

Parameter	Value	Units	Species
T1/2	12.4	hr	Homo sapiens
T1/2	22.17	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	1900.0	nM	5.72	Inhibition of reuptake of 5HT	16257206
Sodium-dependent noradrenaline transporter	IC50	=	3600.0	nM	5.44	Inhibition of reuptake of Norepinephrine	16257206

PubMed	DOI	Target Context	# Activities
16257206	10.1016/j.bmcl.2005.10.024	Mu-type opioid receptor	1
16257206	10.1016/j.bmcl.2005.10.024	Sodium-dependent serotonin transporter	1
16257206	10.1016/j.bmcl.2005.10.024	Sodium-dependent noradrenaline transporter	1
16257206	10.1016/j.bmcl.2005.10.024	Liver microsomes	1
16257206	10.1016/j.bmcl.2005.10.024	Hepatocyte	1

Data from ChEMBL 36 via Core Engine