Compound Detail

CHEMBL3323177

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CN1Cc2cc(C#N)ccc2C(c2ccc3sccc3c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3323177
Phase	Preclinical
Structure Type	MOL
InChI Key	VBHKUWHGDVHSSQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

4.35

ALogP

HBA

HBD

27.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.75	7.75	18.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.96	6.96	110.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	18.0	nM	7.75	Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i...	25050161
Sodium-dependent dopamine transporter	IC50	=	110.0	nM	6.96	Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in...	25050161
Sodium-dependent noradrenaline transporter	IC50	=	180.0	nM	6.75	Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in...	25050161

PubMed	DOI	Target Context	# Activities
25050161	10.1021/ml500053b	Sodium-dependent dopamine transporter	1
25050161	10.1021/ml500053b	Sodium-dependent serotonin transporter	1
25050161	10.1021/ml500053b	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine