Compound Detail

CHEMBL564226

(S)-(+)-DIMETHINDENE

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL564226
Name	(S)-(+)-DIMETHINDENE
Phase	Preclinical
Structure Type	MOL
InChI Key	MVMQESMQSYOVGV-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

292.4

MW (Da)

4.15

ALogP

HBA

HBD

16.1

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C20H24N2
MW	292.43
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.30

Activity Summary

Ki 10 meas. best 9.4

IC50 2 meas. best 6.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	Ki	9.4	9.38	0.4	2
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.62	7.175	2.4	2
Muscarinic acetylcholine receptor DM1 CHEMBL2366467	Ki	6.29	6.235	510.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.05	6.05	900.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.91	5.91	1230.3	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.57	5.57	2691.5	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.47	5.47	3388.4	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.41	5.41	3890.4	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.49	4.49	32500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.0	mL.min-1.kg-1	Homo sapiens
CL	2600.0	mL.min-1.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Ki	=	0.4	nM	9.4	Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO...	19663387
Histamine H1 receptor	Ki	=	0.4365	nM	9.36	Compound was evaluated for binding affinity towards cloned human histamine H1 re...	12593665
Muscarinic acetylcholine receptor M1	Ki	=	2.4	nM	8.62	Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres...	19663387
Muscarinic acetylcholine receptor DM1	Ki	=	510.0	nM	6.29	Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation coun...	17319687
Muscarinic acetylcholine receptor DM1	Ki	=	660.0	nM	6.18	Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillatio...	17319687
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	900.0	nM	6.05	Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique	19663387
Muscarinic acetylcholine receptor M2	Ki	=	1230.27	nM	5.91	Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stabl...	12593665
Muscarinic acetylcholine receptor M1	Ki	=	1862.09	nM	5.73	Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stabl...	12593665
Muscarinic acetylcholine receptor M5	Ki	=	2691.53	nM	5.57	Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stabl...	12593665
Muscarinic acetylcholine receptor M3	Ki	=	3388.44	nM	5.47	Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stabl...	12593665
Muscarinic acetylcholine receptor M4	Ki	=	3890.45	nM	5.41	Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stabl...	12593665
Cytochrome P450 2D6	IC50	=	32500.0	nM	4.49	Inhibition of recombinant CYP2D6 in presence of NADPH generating system	19663387

Literature References

PubMed	DOI	Target Context	# Activities
17319687	10.1021/jf0631934	Musca domestica	19
19663387	10.1021/jm900933k	Rattus norvegicus	5
17319687	10.1021/jf0631934	Muscarinic acetylcholine receptor DM1	2
19663387	10.1021/jm900933k	Liver microsomes	2
19663387	10.1021/jm900933k	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20800486	10.1016/j.bmcl.2010.07.117	Unchecked	1
19663387	10.1021/jm900933k	Histamine H3 receptor	1
19663387	10.1021/jm900933k	Cytochrome P450 3A4	1
19663387	10.1021/jm900933k	Cytochrome P450 2D6	1
12593665	10.1021/jm020895l	Muscarinic acetylcholine receptor M1	1
19663387	10.1021/jm900933k	5-hydroxytryptamine receptor 2A	1
19663387	10.1021/jm900933k	Muscarinic acetylcholine receptor M1	1
19663387	10.1021/jm900933k	Histamine H1 receptor	1
12593665	10.1021/jm020895l	Histamine H1 receptor	1
12593665	10.1021/jm020895l	Muscarinic acetylcholine receptor M5	1
12593665	10.1021/jm020895l	Muscarinic acetylcholine receptor M4	1
12593665	10.1021/jm020895l	Muscarinic acetylcholine receptor M3	1
12593665	10.1021/jm020895l	Muscarinic acetylcholine receptor M2	1

Data from ChEMBL 36 via Core Engine