Compound Detail

CHEMBL488638

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Clc1ccc([C@@]23CNC[C@@H]2C3)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL488638
Phase	Preclinical
Structure Type	MOL
InChI Key	BSMNRYCSBFHEMQ-GZMMTYOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

228.1

MW (Da)

2.85

ALogP

HBA

HBD

12.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C11H11Cl2N
MW	228.12
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	0.49

Activity Summary

IC50 6 meas. best 7.18

Ki 6 meas. best 7.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.42	7.06	38.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.23	6.665	58.9	2
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.18	7.18	66.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.08	6.89	83.2	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.99	6.99	103.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.89	6.89	129.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.88	6.88	133.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.48	6.48	330.0	1
Transporter CHEMBL6184	IC50	6.37	6.37	430.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	38.02	nM	7.42	Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in p...	20527970
Sodium-dependent noradrenaline transporter	Ki	=	58.88	nM	7.23	Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in ...	20527970
Sodium-dependent serotonin transporter	IC50	=	66.0	nM	7.18	Inhibition of serotonin uptake at SERT in rat brain synaptosome	18539031
Sodium-dependent serotonin transporter	Ki	=	83.18	nM	7.08	Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in...	20527970
Sodium-dependent noradrenaline transporter	IC50	=	103.0	nM	6.99	Inhibition of norepinephrine uptake at human cloned NET	18539031
Sodium-dependent dopamine transporter	IC50	=	129.0	nM	6.89	Inhibition of dopamine uptake at human cloned DAT	18539031
Sodium-dependent serotonin transporter	IC50	=	133.0	nM	6.88	Inhibition of serotonin uptake at human cloned SERT	18539031
Sodium-dependent dopamine transporter	Ki	=	199.53	nM	6.7	Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir...	20170186
Sodium-dependent serotonin transporter	Ki	=	199.53	nM	6.7	Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v...	20170186
Sodium-dependent dopamine transporter	IC50	=	330.0	nM	6.48	Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome	18539031
Transporter	IC50	=	430.0	nM	6.37	Inhibition of norepinephrine uptake at NET in rat brain synaptosome	18539031
Sodium-dependent noradrenaline transporter	Ki	=	794.33	nM	6.1	Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi...	20170186

Literature References

PubMed	DOI	Target Context	# Activities
18539031	10.1016/j.bmcl.2008.05.077	Sodium-dependent serotonin transporter	2
18539031	10.1016/j.bmcl.2008.05.077	Sodium-dependent dopamine transporter	2
18539031	10.1016/j.bmcl.2008.05.077	Transporter	1
18539031	10.1016/j.bmcl.2008.05.077	Sodium-dependent noradrenaline transporter	1
20170186	10.1021/jm901818u	Sodium-dependent dopamine transporter	1
20170186	10.1021/jm901818u	Sodium-dependent noradrenaline transporter	1
20170186	10.1021/jm901818u	Sodium-dependent serotonin transporter	1
20527970	10.1021/jm100481d	Sodium-dependent serotonin transporter	1
20527970	10.1021/jm100481d	Sodium-dependent noradrenaline transporter	1
20527970	10.1021/jm100481d	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine