Compound Detail

CHEMBL3754166

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C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3754166
Phase	Preclinical
Structure Type	MOL
InChI Key	JWPAYBAIIARWMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

319.2

MW (Da)

4.15

ALogP

HBA

HBD

19.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H19BrN2
MW	319.25
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.78

Activity Summary

Ki 27 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.0	8.0	10.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.31	7.31	49.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.28	7.28	52.5	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.08	7.08	83.2	1
Unchecked CHEMBL612545	Ki	7.01	7.01	97.7	1
Histamine H1 receptor CHEMBL231	Ki	7.0	7.0	100.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.99	6.99	102.3	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.9	6.9	125.9	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.9	6.9	125.9	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.88	6.88	131.8	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.64	6.64	229.1	1
D(3) dopamine receptor CHEMBL234	Ki	6.62	6.62	239.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.45	6.45	354.8	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.4	6.4	398.1	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.32	6.32	478.6	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	6.29	6.29	512.9	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.2	6.2	631.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.05	6.05	891.2	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.02	6.02	955.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.0	6.0	1000.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	5.95	5.95	1122.0	1
Histamine H3 receptor CHEMBL264	Ki	5.83	5.83	1479.1	1
Mu-type opioid receptor CHEMBL233	Ki	5.76	5.76	1737.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.7	5.7	1995.3	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.62	5.62	2398.8	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.6	5.6	2511.9	1
D(2) dopamine receptor CHEMBL217	Ki	5.36	5.36	4365.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	10.0	nM	8.0	Binding affinity to 5-HT 1A (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 7	Ki	=	48.98	nM	7.31	Binding affinity to 5-HT 7 (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 2B	Ki	=	52.48	nM	7.28	Binding affinity to 5-HT 2B (unknown origin) by competition binding assay	26739781
Alpha-2A adrenergic receptor	Ki	=	83.18	nM	7.08	Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition...	26739781
Unchecked	Ki	=	97.72	nM	7.01	Binding affinity to sigma 2 receptor (unknown origin) by competition binding ass...	26739781
Histamine H1 receptor	Ki	=	100.0	nM	7.0	Binding affinity to histamine H1 receptor (unknown origin) by competition bindin...	26739781
Sigma non-opioid intracellular receptor 1	Ki	=	102.33	nM	6.99	Binding affinity to sigma 1 receptor (unknown origin) by competition binding ass...	26739781
5-hydroxytryptamine receptor 1D	Ki	=	125.89	nM	6.9	Binding affinity to 5-HT 1D (unknown origin) by competition binding assay	26739781
Sodium-dependent serotonin transporter	Ki	=	125.89	nM	6.9	Binding affinity to SERT (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 6	Ki	=	131.83	nM	6.88	Binding affinity to 5-HT 6 (unknown origin) by competition binding assay	26739781
Alpha-2B adrenergic receptor	Ki	=	229.09	nM	6.64	Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition...	26739781
D(3) dopamine receptor	Ki	=	239.88	nM	6.62	Binding affinity to D3 dopamine receptor (unknown origin) by competition binding...	26739781
5-hydroxytryptamine receptor 2C	Ki	=	354.81	nM	6.45	Binding affinity to 5-HT 2C (unknown origin) by competition binding assay	26739781
Alpha-2C adrenergic receptor	Ki	=	398.11	nM	6.4	Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition...	26739781
5-hydroxytryptamine receptor 2A	Ki	=	478.63	nM	6.32	Binding affinity to 5-HT 2A (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 1E	Ki	=	512.86	nM	6.29	Binding affinity to 5-HT 1E (unknown origin) by competition binding assay	26739781
Alpha-1A adrenergic receptor	Ki	=	630.96	nM	6.2	Binding affinity to alpha-1A adrenergic receptor (unknown origin) by competition...	26739781
Kappa-type opioid receptor	Ki	=	891.25	nM	6.05	Binding affinity to kappa type opioid receptor (unknown origin) by competition b...	26739781
5-hydroxytryptamine receptor 1B	Ki	=	954.99	nM	6.02	Binding affinity to 5-HT 1B (unknown origin) by competition binding assay	26739781
Sodium-dependent noradrenaline transporter	Ki	=	1000.0	nM	6.0	Binding affinity to NET (unknown origin) by competition binding assay	26739781

Literature References

PubMed	DOI	Target Context	# Activities
26739781	10.1016/j.bmcl.2015.12.053	Sigma non-opioid intracellular receptor 1	2
26739781	10.1016/j.bmcl.2015.12.053	Kappa-type opioid receptor	2
26739781	10.1016/j.bmcl.2015.12.053	Unchecked	2
26739781	10.1016/j.bmcl.2015.12.053	Histamine H1 receptor	2
26739781	10.1016/j.bmcl.2015.12.053	Alpha-2C adrenergic receptor	2
26739781	10.1016/j.bmcl.2015.12.053	Alpha-2B adrenergic receptor	2
26739781	10.1016/j.bmcl.2015.12.053	Alpha-2A adrenergic receptor	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1A	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1D	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 6	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 2C	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 2B	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 2A	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1E	2
26739781	10.1016/j.bmcl.2015.12.053	Sodium-dependent noradrenaline transporter	1
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1B	1
26739781	10.1016/j.bmcl.2015.12.053	Sodium-dependent dopamine transporter	1
26739781	10.1016/j.bmcl.2015.12.053	Alpha-1A adrenergic receptor	1
26739781	10.1016/j.bmcl.2015.12.053	Alpha-1B adrenergic receptor	1
26739781	10.1016/j.bmcl.2015.12.053	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine