Compound Detail

CHEMBL415300

ISOCLOZAPINE

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CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL415300
Name	ISOCLOZAPINE
Phase	Preclinical
Structure Type	MOL
InChI Key	APOMSSAGEAOUGO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

326.8

MW (Da)

3.72

ALogP

HBA

HBD

30.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19ClN4
MW	326.83
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.84

Activity Summary

IC50 26 meas. best 8.54

Ki 15 meas. best 8.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	8.75	8.745	1.8	2
5-hydroxytryptamine receptor 2C CHEMBL324	IC50	8.54	8.54	2.9	2
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	8.22	8.22	6.0	2
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.15	8.15	7.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.96	7.96	11.0	1
D(1A) dopamine receptor CHEMBL265	IC50	7.96	7.58	11.0	4
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	7.92	7.92	12.0	2
D(2) dopamine receptor CHEMBL339	Ki	7.9	7.7067	12.6	3
D(2) dopamine receptor CHEMBL339	IC50	7.89	7.275	13.0	4
D(1A) dopamine receptor CHEMBL265	Ki	7.85	7.65	14.0	3
D(4) dopamine receptor CHEMBL219	Ki	7.8	7.8	16.0	1
Unchecked CHEMBL612545	IC50	7.77	7.77	17.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.77	7.77	17.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	Ki	7.68	7.68	20.9	2
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.66	7.66	22.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	7.55	7.3567	28.0	3
D(2) dopamine receptor CHEMBL217	IC50	7.47	7.47	34.0	1
D(2) dopamine receptor CHEMBL217	Ki	7.33	7.33	47.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	7.19	7.19	64.0	2
D(4) dopamine receptor CHEMBL219	IC50	6.96	6.96	110.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.92	6.92	120.0	1
Dopamine receptor CHEMBL2093868	IC50	6.12	6.12	758.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 2 (5-HT2) receptor	Ki	=	1.778	nM	8.75	Binding affinity against serotonin 5-hydroxytryptamine 2 receptor	7907148
Serotonin 2 (5-HT2) receptor	Ki	=	1.8	nM	8.74	In vitro binding affinity against rat 5-hydroxytryptamine 2 receptor.	8101877
5-hydroxytryptamine receptor 2C	IC50	=	2.9	nM	8.54	Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat ...	9406603
5-hydroxytryptamine receptor 2C	IC50	=	2.9	nM	8.54	Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio...	10377229
Muscarinic acetylcholine receptor M1	IC50	=	6.0	nM	8.22	Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety...	10377229
Muscarinic acetylcholine receptor M1	IC50	=	6.0	nM	8.22	Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor...	9406603
5-hydroxytryptamine receptor 2A	Ki	=	7.0	nM	8.15	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
D(1A) dopamine receptor	IC50	=	11.0	nM	7.96	Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from ra...	9406603
5-hydroxytryptamine receptor 2C	Ki	=	11.0	nM	7.96	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
D(1A) dopamine receptor	IC50	=	11.0	nM	7.96	Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23...	10377229
5-hydroxytryptamine receptor 2A	IC50	=	12.0	nM	7.92	Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex...	10377229
5-hydroxytryptamine receptor 2A	IC50	=	12.0	nM	7.92	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat...	9406603
D(2) dopamine receptor	Ki	=	12.59	nM	7.9	Binding affinity against dopamine D2 receptor	7907148
D(2) dopamine receptor	IC50	=	13.0	nM	7.89	Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from ra...	9406603
D(2) dopamine receptor	IC50	=	13.0	nM	7.89	Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s...	10377229
D(2) dopamine receptor	Ki	=	13.0	nM	7.89	In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.	8101877
D(1A) dopamine receptor	Ki	=	14.0	nM	7.85	Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H...	8064797
D(4) dopamine receptor	Ki	=	16.0	nM	7.8	Affinity was evaluated as inhibition constant for dopamine D-4 receptor	8064797
Unchecked	IC50	=	17.0	nM	7.77	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
NON-PROTEIN TARGET	IC50	=	17.0	nM	7.77	Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r...	7108902

Literature References

PubMed	DOI	Target Context	# Activities
9406603	10.1021/jm9704457	Rattus norvegicus	10
8064797	10.1021/jm00043a008	Unchecked	2
10377229	10.1021/jm991005d	D(2) dopamine receptor	2
10377229	10.1021/jm991005d	D(1A) dopamine receptor	1
10377229	10.1021/jm991005d	Muscarinic acetylcholine receptor M1	1
10377229	10.1021/jm991005d	Adrenergic receptor alpha-1	1
7907148	10.1021/jm00030a011	Dopamine receptors; D1 & D2	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2C	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2A	1
10377229	10.1021/jm991005d	D(4) dopamine receptor	1
10377229	10.1021/jm991005d	D(3) dopamine receptor	1
7288815	10.1021/jm00141a001	Muscarinic acetylcholine receptor	1
10377229	10.1021/jm991005d	No relevant target	1
2571728	10.1021/jm00130a006	D(2) dopamine receptor	1
2571728	10.1021/jm00130a006	D(1A) dopamine receptor	1
2571728	10.1021/jm00130a006	Muscarinic acetylcholine receptor	1
7108902	10.1021/jm00349a018	Dopamine receptor	1
7108902	10.1021/jm00349a018	NON-PROTEIN TARGET	1
7108902	10.1021/jm00349a018	Muscarinic acetylcholine receptor	1
7288815	10.1021/jm00141a001	Dopamine receptor	1

Data from ChEMBL 36 via Core Engine