Compound Detail

CHEMBL83729

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COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL83729
Phase	Preclinical
Structure Type	MOL
InChI Key	OMBOXYLBBHNWHL-VOFREWHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

259.4

MW (Da)

2.43

ALogP

HBA

HBD

29.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H21NO2
MW	259.35
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	0.65

Activity Summary

IC50 9 meas. best 7.64

Ki 5 meas. best 7.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.64	7.64	23.0	2
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.64	7.64	23.0	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.06	7.06	87.1	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.75	6.75	178.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.26	6.26	550.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.04	6.04	920.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.71	5.71	1960.0	2
Sodium-dependent serotonin transporter CHEMBL313	IC50	5.7	5.7	1999.0	1
Norepinephrine transporter CHEMBL304	IC50	5.68	5.68	2085.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Inhibition of [3H]WIN-35428l binding to Dopamine transporter	1619622
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Displacement of [3H]WIN-35428 from DAT	15566309
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Displacement of [3H]WIN-35428 from DAT	16279803
Sodium-dependent dopamine transporter	Ki	=	87.1	nM	7.06	Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig...	11063611
Sodium-dependent serotonin transporter	Ki	=	178.0	nM	6.75	Displacement of [3H]paroxetine from 5HTT	15566309
Sodium-dependent serotonin transporter	Ki	=	178.0	nM	6.75	Displacement of [3H]paroxetine from 5HTT	16279803
Sodium-dependent noradrenaline transporter	Ki	=	550.0	nM	6.26	Displacement of [3H]nisoxetine from NET	15566309
Sodium-dependent noradrenaline transporter	Ki	=	550.0	nM	6.26	Displacement of [3H]nisoxetine from NET	16279803
Sodium-dependent noradrenaline transporter	IC50	=	920.0	nM	6.04	Displacement of [3H]nisoxetine from NET	15566309
Sodium-dependent noradrenaline transporter	IC50	=	920.0	nM	6.04	Displacement of [3H]nisoxetine from NET	16279803
Sodium-dependent serotonin transporter	IC50	=	1960.0	nM	5.71	Displacement of [3H]paroxetine from 5HTT	15566309
Sodium-dependent serotonin transporter	IC50	=	1960.0	nM	5.71	Displacement of [3H]paroxetine from 5HTT	16279803
Sodium-dependent serotonin transporter	IC50	=	1999.0	nM	5.7	Inhibition of [3H]paroxetine binding to Serotonin transporter	1619622
Norepinephrine transporter	IC50	=	2085.0	nM	5.68	Inhibition of [3H]mazindol binding to Norepinephrine transporter	1619622

Literature References

PubMed	DOI	Target Context	# Activities
15566309	10.1021/jm0401311	Mus musculus	26
15566309	10.1021/jm0401311	Rattus norvegicus	5
1619622	10.1021/jm00091a019	Norepinephrine transporter	2
1619622	10.1021/jm00091a019	Sodium-dependent serotonin transporter	2
15566309	10.1021/jm0401311	Sodium-dependent noradrenaline transporter	2
15566309	10.1021/jm0401311	Sodium-dependent serotonin transporter	2
16279803	10.1021/jm0582423	Sodium-dependent noradrenaline transporter	2
16279803	10.1021/jm0582423	Sodium-dependent serotonin transporter	2
14695827	10.1021/jm030351z	Monoclonal antibody (mAb) 2E2	1
1619622	10.1021/jm00091a019	Sodium-dependent dopamine transporter	1
11063611	10.1021/jm990472s	Sodium-dependent dopamine transporter	1
1588560	10.1021/jm00088a017	Sodium-dependent dopamine transporter	1
15566309	10.1021/jm0401311	Sodium-dependent dopamine transporter	1
16279803	10.1021/jm0582423	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine