Compound Detail

CHEMBL1813478

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CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1813478
Phase	Preclinical
Structure Type	MOL
InChI Key	RCJIOMDJRBCHJE-SMDDNHRTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

270.2

MW (Da)

3.98

ALogP

HBA

HBD

3.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H17Cl2N
MW	270.20
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	0.49

Activity Summary

IC50 12 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.05	7.565	8.9	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.62	7.32	24.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.32	7.245	47.9	2
Cytochrome P450 1A CHEMBL3544905	IC50	5.83	5.83	1490.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.65	5.65	2220.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.36	5.36	4350.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.25	5.25	5640.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.01	5.01	9830.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.9	4.9	12700.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.4667	hr	Homo sapiens
T1/2	0.45	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	8.913	nM	8.05	Inhibition of serotonin reuptake at SERT expressed in HEK293 cells	21739935
Sodium-dependent noradrenaline transporter	IC50	=	23.99	nM	7.62	Inhibition of norepinephrine reuptake at NET expressed in MDCK cells	21739935
Sodium-dependent dopamine transporter	IC50	=	47.86	nM	7.32	Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells	21739935
Sodium-dependent dopamine transporter	IC50	=	67.61	nM	7.17	Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells	21739935
Sodium-dependent serotonin transporter	IC50	=	83.18	nM	7.08	Inhibition of serotonin reuptake at SERT expressed in HEK293 cells	21739935
Sodium-dependent noradrenaline transporter	IC50	=	95.5	nM	7.02	Inhibition of norepinephrine reuptake at NET expressed in MDCK cells	21739935
Cytochrome P450 1A	IC50	=	1490.0	nM	5.83	Inhibition of CYP1A in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 2C19	IC50	=	2220.0	nM	5.65	Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 2D6	IC50	=	4350.0	nM	5.36	Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis	21739935
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5640.0	nM	5.25	Inhibition of human ERG expressed in CHO cells by high throughput single cell pl...	21739935
Cytochrome P450 2C9	IC50	=	9830.0	nM	5.01	Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 3A4	IC50	=	12700.0	nM	4.9	Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis	21739935

Literature References

PubMed	DOI	Target Context	# Activities
21739935	10.1021/jm101312a	Sodium-dependent serotonin transporter	2
21739935	10.1021/jm101312a	Sodium-dependent noradrenaline transporter	2
21739935	10.1021/jm101312a	Sodium-dependent dopamine transporter	2
21739935	10.1021/jm101312a	Liver microsomes	1
21739935	10.1021/jm101312a	Liver	1
21739935	10.1021/jm101312a	Cytochrome P450 1A	1
21739935	10.1021/jm101312a	Cytochrome P450 2C9	1
21739935	10.1021/jm101312a	Cytochrome P450 2C19	1
21739935	10.1021/jm101312a	Cytochrome P450 2D6	1
21739935	10.1021/jm101312a	Cytochrome P450 3A4	1
21739935	10.1021/jm101312a	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine