Compound Detail

CHEMBL79834

SPIRAMIDE

🧪 Phase II

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🧪 Phase II

O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79834
Name	SPIRAMIDE
Phase	Phase II
Structure Type	MOL
InChI Key	FJUKDAZEABGEIH-UHFFFAOYSA-N

Known Names

Espiramida R 5808 R-5808 Spiramide

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

383.5

MW (Da)

3.02

ALogP

HBA

HBD

44.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C22H26FN3O2
MW	383.47
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-0.98

Activity Summary

Ki 29 meas. best 8.7

IC50 11 meas. best 9.5

EC50 1 meas. best 4.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	9.5	9.5	0.3	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	8.7	8.7	2.0	1
D(2) dopamine receptor CHEMBL217	Ki	8.52	8.27	3.0	2
D(4) dopamine receptor CHEMBL219	Ki	8.33	8.33	4.6	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.82	7.82	15.1	1
D(3) dopamine receptor CHEMBL234	Ki	7.49	7.49	32.8	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.3	7.3	50.0	1
Mu-type opioid receptor CHEMBL233	Ki	6.81	6.81	155.5	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.68	6.68	210.2	1
Unchecked CHEMBL612545	IC50	6.62	5.5188	241.6	8
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.53	6.53	295.6	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.53	6.53	294.3	1
Histamine H1 receptor CHEMBL231	Ki	6.51	6.51	308.3	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.47	6.47	335.4	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.42	6.42	382.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.41	6.41	388.8	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.39	6.39	405.4	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.39	6.39	405.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.39	6.39	405.1	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.12	6.12	763.6	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.05	6.05	899.3	1
Kappa-type opioid receptor CHEMBL237	Ki	6.04	6.04	913.9	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.94	5.94	1137.6	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.89	5.89	1287.5	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.88	5.88	1310.5	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.64	5.64	2284.3	1
D(1A) dopamine receptor CHEMBL3071	Ki	5.6	5.6	2530.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.56	5.56	2745.4	1
Beta-2 adrenergic receptor CHEMBL210	IC50	5.52	5.52	3044.7	1
Beta-1 adrenergic receptor CHEMBL213	Ki	5.5	5.5	3131.5	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	5.37	5.37	4300.0	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.32	5.32	4810.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	4.5	4.5	31600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	IC50	=	0.3162	nM	9.5	Compound was evaluated for its inverse agonist activity against 5-hydroxytryptam...	11078195
Serotonin 2 (5-HT2) receptor	Ki	=	2.0	nM	8.7	Tested for binding affinity against 5-hydroxytryptamine 2 receptor from rat fron...	8355253
D(2) dopamine receptor	Ki	=	3.0	nM	8.52	Tested for binding affinity against dopamine receptor D2	8355253
D(4) dopamine receptor	Ki	=	4.644	nM	8.33	PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio...	-
D(2) dopamine receptor	Ki	=	9.619	nM	8.02	PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 2A	Ki	=	15.05	nM	7.82	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	32.76	nM	7.49	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 1A	Ki	=	50.0	nM	7.3	Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat fro...	8355253
Mu-type opioid receptor	Ki	=	155.54	nM	6.81	PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati...	-
Sodium-dependent serotonin transporter	Ki	=	210.16	nM	6.68	PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentrat...	-
Unchecked	IC50	=	241.58	nM	6.62	PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c...	-
Alpha-1B adrenergic receptor	Ki	=	295.63	nM	6.53	PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentrat...	-
Alpha-2B adrenergic receptor	Ki	=	294.27	nM	6.53	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Histamine H1 receptor	Ki	=	308.32	nM	6.51	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 7	Ki	=	335.35	nM	6.47	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Alpha-1D adrenergic receptor	Ki	=	382.04	nM	6.42	PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1A	Ki	=	388.77	nM	6.41	PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati...	-
Sigma non-opioid intracellular receptor 1	Ki	=	405.37	nM	6.39	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 6	Ki	=	405.23	nM	6.39	PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio...	-
Alpha-1A adrenergic receptor	Ki	=	405.13	nM	6.39	PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	Fibroblast	345
-	10.6019/CHEMBL4689842	U2OS	344
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
20966043	10.1124/dmd.110.035105	Nuclear receptor subfamily 1 group I member 2	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
8355253	10.1021/jm00069a010	Serotonin 2 (5-HT2) receptor	2
-	10.6019/CHEMBL5060014	Aurora kinase A	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine