Compound Detail

CHEMBL3753318

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753318
Phase	Preclinical
Structure Type	MOL
InChI Key	HTDIOUCPOHFDQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

254.4

MW (Da)

3.69

ALogP

HBA

HBD

19.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H22N2
MW	254.38
Aromatic Rings	2
Heavy Atoms	19
NP-Likeness	-0.79

Activity Summary

Ki 23 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.5	7.5	31.6	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.22	7.22	60.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.13	7.13	74.1	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.81	6.81	154.9	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.71	6.71	195.0	1
Unchecked CHEMBL612545	Ki	6.66	6.66	218.8	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.5	6.5	316.2	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.44	6.44	363.1	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.4	6.4	398.1	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.36	6.36	436.5	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	6.31	6.31	489.8	1
Histamine H1 receptor CHEMBL231	Ki	6.17	6.17	676.1	1
D(3) dopamine receptor CHEMBL234	Ki	6.16	6.16	691.8	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.14	6.14	724.4	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.13	6.13	741.3	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.96	5.96	1096.5	1
Kappa-type opioid receptor CHEMBL237	Ki	5.91	5.91	1230.3	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.9	5.9	1258.9	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.87	5.87	1349.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.75	5.75	1778.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.5	5.5	3162.3	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.49	5.49	3235.9	1
D(2) dopamine receptor CHEMBL217	Ki	5.29	5.29	5128.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	31.62	nM	7.5	Binding affinity to 5-HT 1A (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 2B	Ki	=	60.26	nM	7.22	Binding affinity to 5-HT 2B (unknown origin) by competition binding assay	26739781
Sigma non-opioid intracellular receptor 1	Ki	=	74.13	nM	7.13	Binding affinity to sigma 1 receptor (unknown origin) by competition binding ass...	26739781
5-hydroxytryptamine receptor 7	Ki	=	154.88	nM	6.81	Binding affinity to 5-HT 7 (unknown origin) by competition binding assay	26739781
Alpha-2A adrenergic receptor	Ki	=	194.98	nM	6.71	Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition...	26739781
Unchecked	Ki	=	218.78	nM	6.66	Binding affinity to sigma 2 receptor (unknown origin) by competition binding ass...	26739781
5-hydroxytryptamine receptor 2C	Ki	=	316.23	nM	6.5	Binding affinity to 5-HT 2C (unknown origin) by competition binding assay	26739781
Sodium-dependent serotonin transporter	Ki	=	363.08	nM	6.44	Binding affinity to SERT (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 1D	Ki	=	398.11	nM	6.4	Binding affinity to 5-HT 1D (unknown origin) by competition binding assay	26739781
Alpha-2B adrenergic receptor	Ki	=	436.52	nM	6.36	Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition...	26739781
5-hydroxytryptamine receptor 1E	Ki	=	489.78	nM	6.31	Binding affinity to 5-HT 1E (unknown origin) by competition binding assay	26739781
Histamine H1 receptor	Ki	=	676.08	nM	6.17	Binding affinity to histamine H1 receptor (unknown origin) by competition bindin...	26739781
D(3) dopamine receptor	Ki	=	691.83	nM	6.16	Binding affinity to D3 dopamine receptor (unknown origin) by competition binding...	26739781
5-hydroxytryptamine receptor 2A	Ki	=	724.44	nM	6.14	Binding affinity to 5-HT 2A (unknown origin) by competition binding assay	26739781
5-hydroxytryptamine receptor 6	Ki	=	741.31	nM	6.13	Binding affinity to 5-HT 6 (unknown origin) by competition binding assay	26739781
Alpha-2C adrenergic receptor	Ki	=	1096.48	nM	5.96	Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition...	26739781
Kappa-type opioid receptor	Ki	=	1230.27	nM	5.91	Binding affinity to kappa type opioid receptor (unknown origin) by competition b...	26739781
Alpha-1A adrenergic receptor	Ki	=	1258.93	nM	5.9	Binding affinity to alpha-1A adrenergic receptor (unknown origin) by competition...	26739781
5-hydroxytryptamine receptor 1B	Ki	=	1348.96	nM	5.87	Binding affinity to 5-HT 1B (unknown origin) by competition binding assay	26739781
Alpha-1B adrenergic receptor	Ki	=	1778.28	nM	5.75	Binding affinity to alpha-1B adrenergic receptor (unknown origin) by competition...	26739781

Literature References

PubMed	DOI	Target Context	# Activities
26739781	10.1016/j.bmcl.2015.12.053	Unchecked	2
26739781	10.1016/j.bmcl.2015.12.053	Kappa-type opioid receptor	2
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1A	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 1D	2
26739781	10.1016/j.bmcl.2015.12.053	Sigma non-opioid intracellular receptor 1	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 1E	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	Alpha-1A adrenergic receptor	1
26739781	10.1016/j.bmcl.2015.12.053	5-hydroxytryptamine receptor 1B	1
26739781	10.1016/j.bmcl.2015.12.053	Sodium-dependent noradrenaline transporter	1
26739781	10.1016/j.bmcl.2015.12.053	Alpha-1B adrenergic receptor	1
26739781	10.1016/j.bmcl.2015.12.053	D(2) dopamine receptor	1
26739781	10.1016/j.bmcl.2015.12.053	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine