Compound Detail

CHEMBL1643902

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CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1643902
Phase	Preclinical
Structure Type	MOL
InChI Key	LGZPNSXZRKGUES-DKSPCFMDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

3.45

ALogP

HBA

HBD

3.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.41	7.41	39.0	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.0	7.0	101.0	2
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	5.93	5.93	1163.0	2
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.68	5.68	2071.0	2
Histamine H2 receptor CHEMBL1941	Ki	5.35	5.35	4450.0	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.22	5.22	6086.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	39.0	nM	7.41	Displacement of [3H]-ditolyl guanidine from sigma 2 receptor in rat PC12 cells	21146989
Unchecked	Ki	=	39.0	nM	7.41	Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells	23981939
Sodium-dependent dopamine transporter	Ki	=	101.0	nM	7.0	Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes	21146989
Sodium-dependent dopamine transporter	Ki	=	101.0	nM	7.0	Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes	23981939
Sigma non-opioid intracellular receptor 1	Ki	=	1163.0	nM	5.93	Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells	21146989
Sigma non-opioid intracellular receptor 1	Ki	=	1163.0	nM	5.93	Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat...	23981939
Alpha-2C adrenergic receptor	Ki	=	2071.0	nM	5.68	Inhibition of Alpha-2C adrenergic receptor	21146989
Alpha-2C adrenergic receptor	Ki	=	2071.0	nM	5.68	Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay	23981939
Histamine H2 receptor	Ki	=	4450.0	nM	5.35	Inhibition of H2 receptor	21146989
Histamine H2 receptor	Ki	=	4450.0	nM	5.35	Inhibition of histamine H2 receptor (unknown origin) by PDSP assay	23981939
5-hydroxytryptamine receptor 2B	Ki	=	6086.0	nM	5.22	Inhibition of 5HT2B receptor	21146989
5-hydroxytryptamine receptor 2B	Ki	=	6086.0	nM	5.22	Inhibition of 5-HT2B receptor (unknown origin) by PDSP assay	23981939

PubMed	DOI	Target Context	# Activities
23981939	10.1016/j.bmc.2013.07.045	Unchecked	4
21146989	10.1016/j.bmcl.2010.11.075	Unchecked	4
23981939	10.1016/j.bmc.2013.07.045	RAW264.7	2
21146989	10.1016/j.bmcl.2010.11.075	D(1B) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Beta-2 adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Beta-1 adrenergic receptor	1
23981939	10.1016/j.bmc.2013.07.045	Muscarinic acetylcholine receptor M2	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-2A adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1D adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1B adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-1A adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Histamine H1 receptor	1
21146989	10.1016/j.bmcl.2010.11.075	5-hydroxytryptamine receptor 2A	1
21146989	10.1016/j.bmcl.2010.11.075	D(3) dopamine receptor	1
21146989	10.1016/j.bmcl.2010.11.075	5-hydroxytryptamine receptor 2B	1
21146989	10.1016/j.bmcl.2010.11.075	Histamine H2 receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Alpha-2C adrenergic receptor	1
21146989	10.1016/j.bmcl.2010.11.075	Sigma non-opioid intracellular receptor 1	1
21146989	10.1016/j.bmcl.2010.11.075	Sodium-dependent dopamine transporter	1
21146989	10.1016/j.bmcl.2010.11.075	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine