Compound Detail

CHEMBL296601

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c1ccc(CCCNC2CCc3ccccc3CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL296601
Phase	Preclinical
Structure Type	MOL
InChI Key	XMCZQFIGXDUMNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.4

MW (Da)

4.16

ALogP

HBA

HBD

12.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.1

IC50 2 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.1	8.1	7.9	1
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	Ki	7.8	7.8	16.0	2
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	Ki	7.8	7.8	16.0	1
Unchecked CHEMBL612545	Ki	7.8	7.685	16.0	2
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.82	6.82	150.0	1
D(2) dopamine receptor CHEMBL339	IC50	5.24	5.24	5800.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	7.9	nM	8.1	Inhibition of [3H]DTG binding to Sigma opioid receptor	1648139
Glutamate receptor ionotropic, NMDA 2B	Ki	=	16.0	nM	7.8	Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells...	25458498
Glutamate NMDA receptor; GRIN1/GRIN2B	Ki	=	16.0	nM	7.8	Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in...	30103189
Unchecked	Ki	=	16.0	nM	7.8	Displacement of [3H]ifenprodil from GluN1A/GluN2B (unknown origin) expressed in ...	31648876
Glutamate receptor ionotropic, NMDA 2B	Ki	=	16.0	nM	7.8	Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse ...	31843460
Unchecked	Ki	=	27.0	nM	7.57	Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 180 mi...	25458498
Sigma non-opioid intracellular receptor 1	Ki	=	150.0	nM	6.82	Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain mem...	25458498
D(2) dopamine receptor	IC50	=	5800.0	nM	5.24	In vitro binding affinity at Dopamine receptor D2 in rat striata using [3H]dompe...	1648139
Muscarinic acetylcholine receptor	IC50	=	9500.0	nM	5.02	In vitro binding affinity at Muscarinic acetylcholine receptor in rat brain memb...	1648139

PubMed	DOI	Target Context	# Activities
1648139	10.1021/jm00110a015	Sigma non-opioid intracellular receptor 1	2
25458498	10.1016/j.bmc.2014.10.004	Unchecked	2
31648876	10.1016/j.bmc.2019.115146	Unchecked	2
1648139	10.1021/jm00110a015	D(1A) dopamine receptor	1
1648139	10.1021/jm00110a015	D(2) dopamine receptor	1
1648139	10.1021/jm00110a015	Muscarinic acetylcholine receptor	1
1648139	10.1021/jm00110a015	Adrenergic receptor beta	1
1648139	10.1021/jm00110a015	Glutamate receptor ionotropic, kainate	1
1648139	10.1021/jm00110a015	Glutamate receptor ionotropic, AMPA	1
25458498	10.1016/j.bmc.2014.10.004	Sigma non-opioid intracellular receptor 1	1
25458498	10.1016/j.bmc.2014.10.004	Glutamate receptor ionotropic, NMDA 2B	1
30103189	10.1016/j.ejmech.2018.08.003	Glutamate NMDA receptor; GRIN1/GRIN2B	1
31843460	10.1016/j.bmc.2019.115245	Glutamate receptor ionotropic, NMDA 2B	1
32070917	10.1016/j.ejmech.2020.112138	Unchecked	1

Data from ChEMBL 36 via Core Engine