Compound Detail

CHEMBL173427

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COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C/I)cc1)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL173427
Phase	Preclinical
Structure Type	MOL
InChI Key	GZWPHROGQGOESZ-PHHAAFCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.3

MW (Da)

3.49

ALogP

HBA

HBD

38.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.94	8.94	1.1	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.73	8.73	1.9	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.5	7.5	32.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	1.15	nM	8.94	In vitro competitive binding versus [3H]-citalopram in murine kidney cells trans...	12620070
Sodium-dependent dopamine transporter	Ki	=	1.88	nM	8.73	In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cell...	12620070
Sodium-dependent noradrenaline transporter	Ki	=	32.0	nM	7.5	In vitro competitive binding versus [3H]- nisoxatine in murine kidney cells tran...	12620070

PubMed	DOI	Target Context	# Activities
12620070	10.1021/jm0100180	Sodium-dependent dopamine transporter	2
12620070	10.1021/jm0100180	Sodium-dependent noradrenaline transporter	2
12620070	10.1021/jm0100180	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine