Compound Detail

CHEMBL7828

ISOLOXAPINE

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CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7828
Name	ISOLOXAPINE
Phase	Preclinical
Structure Type	MOL
InChI Key	AWHNHDGHHNGACT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.8

MW (Da)

3.77

ALogP

HBA

HBD

28.1

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.96

IC50 3 meas. best 7.42

EC50 1 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.96	7.96	11.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.72	7.72	19.0	1
D(4) dopamine receptor CHEMBL219	Ki	7.64	7.64	23.0	1
Histamine H4 receptor CHEMBL3759	EC50	7.55	7.55	28.2	1
Unchecked CHEMBL612545	IC50	7.42	7.42	38.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.41	7.41	39.0	1
Histamine H4 receptor CHEMBL3759	Ki	7.37	7.37	42.7	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	7.31	7.31	49.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.82	6.82	150.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.82	6.82	150.0	1
Dopamine receptor CHEMBL2093868	IC50	5.61	5.61	2480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	11.0	nM	7.96	Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans...	8064797
5-hydroxytryptamine receptor 2C	Ki	=	19.0	nM	7.72	Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans...	8064797
D(4) dopamine receptor	Ki	=	23.0	nM	7.64	Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran...	8064797
Histamine H4 receptor	EC50	=	28.18	nM	7.55	Activity at human histamine H4 receptor transfected in SK-N-MC cells by cAMP ass...	16854056
Unchecked	IC50	=	38.0	nM	7.42	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
Serotonin 3 (5-HT3) receptor	Ki	=	39.0	nM	7.41	Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr...	8064797
Histamine H4 receptor	Ki	=	42.66	nM	7.37	Displacement of [3H]histamine from human histamine H4 receptor transfected in SK...	16854056
Muscarinic acetylcholine receptor	IC50	=	49.0	nM	7.31	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
D(2) dopamine receptor	Ki	=	150.0	nM	6.82	Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans...	8064797
D(2) dopamine receptor	Ki	=	150.0	nM	6.82	In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ...	14695828
Dopamine receptor	IC50	=	2480.0	nM	5.61	Relative affinity for dopamine receptor by displacement of [3H]spiroperidol (2.2...	7288815

PubMed	DOI	Target Context	# Activities
16854056	10.1021/jm051008s	Histamine H4 receptor	3
11462978	10.1021/jm000242+	Mus musculus	2
8064797	10.1021/jm00043a008	Unchecked	2
20031418	10.1016/j.bmc.2009.11.060	Unchecked	2
7288815	10.1021/jm00141a001	Muscarinic acetylcholine receptor	1
7288815	10.1021/jm00141a001	Unchecked	1
7288815	10.1021/jm00141a001	Dopamine receptor	1
11462978	10.1021/jm000242+	D(2) dopamine receptor	1
8064797	10.1021/jm00043a008	D(2) dopamine receptor	1
8064797	10.1021/jm00043a008	D(4) dopamine receptor	1
8064797	10.1021/jm00043a008	5-hydroxytryptamine receptor 2A	1
8064797	10.1021/jm00043a008	5-hydroxytryptamine receptor 2C	1
8064797	10.1021/jm00043a008	Serotonin 3 (5-HT3) receptor	1
8064797	10.1021/jm00043a008	Dopamine receptors; D2 & D4	1
14695828	10.1021/jm0309811	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine