Compound Detail

CHEMBL113956

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CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113956
Phase	Preclinical
Structure Type	MOL
InChI Key	NFBNIRNKYJTDIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

521.6

MW (Da)

5.85

ALogP

HBA

HBD

44.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H37F2N3O2
MW	521.65
Aromatic Rings	3
Heavy Atoms	38
NP-Likeness	-1.19

Activity Summary

IC50 21 meas. best 6.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	6.64	6.64	231.0	1
D(3) dopamine receptor CHEMBL234	IC50	6.47	6.47	341.0	1
Unchecked CHEMBL612545	IC50	6.36	6.36	438.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	IC50	6.32	6.32	482.0	1
Histamine H2 receptor CHEMBL1941	IC50	6.12	6.12	757.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	6.1	6.1	800.0	1
Substance-P receptor CHEMBL249	IC50	6.08	6.08	839.0	1
Voltage-gated L-type calcium channel CHEMBL2095229	IC50	6.07	6.07	860.0	1
D(1A) dopamine receptor CHEMBL2056	IC50	6.01	6.01	967.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	IC50	6.0	6.0	993.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.0	6.0	994.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	5.85	5.85	1420.0	1
D(1B) dopamine receptor CHEMBL1850	IC50	5.84	5.84	1450.0	1
Histamine H1 receptor CHEMBL231	IC50	5.74	5.74	1820.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.69	5.69	2040.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.61	5.61	2460.0	1
D(2) dopamine receptor CHEMBL217	IC50	5.54	5.54	2890.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.38	5.38	4120.0	1
Mu-type opioid receptor CHEMBL233	IC50	5.34	5.34	4545.0	1
Substance-K receptor CHEMBL2327	IC50	5.29	5.29	5180.0	1
Delta-type opioid receptor CHEMBL236	IC50	5.07	5.07	8570.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	IC50	=	231.0	nM	6.64	Inhibition of human 5-hydroxytryptamine 2A receptor	11585444
D(3) dopamine receptor	IC50	=	341.0	nM	6.47	Inhibition of human dopamine receptor D3	11585444
Unchecked	IC50	=	438.0	nM	6.36	Binding affinity against Na+ channels	11585444
Sigma non-opioid intracellular receptor 1	IC50	=	482.0	nM	6.32	Inhibition of sigma receptor	11585444
Histamine H2 receptor	IC50	=	757.0	nM	6.12	Inhibition of histamine H2 receptor	11585444
5-hydroxytryptamine receptor 6	IC50	=	800.0	nM	6.1	Inhibition of human 5-hydroxytryptamine 6 receptor	11585444
Substance-P receptor	IC50	=	839.0	nM	6.08	Binding affinity against tachykinin receptor 1	11585444
Voltage-gated L-type calcium channel	IC50	=	860.0	nM	6.07	Binding affinity against L-type calcium channel verapamil site	11585444
D(1A) dopamine receptor	IC50	=	967.0	nM	6.01	Inhibition of human dopamine receptor D1	11585444
Sodium-dependent dopamine transporter	IC50	=	994.0	nM	6.0	Inhibition of human dopamine transporter	11585444
Adrenergic receptor alpha-1	IC50	=	993.0	nM	6.0	Inhibition of alpha-1 adrenergic receptor	11585444
5-hydroxytryptamine receptor 2C	IC50	=	1420.0	nM	5.85	Inhibition of human 5-hydroxytryptamine 2C receptor	11585444
D(1B) dopamine receptor	IC50	=	1450.0	nM	5.84	Inhibition of human dopamine receptor D5	11585444
Histamine H1 receptor	IC50	=	1820.0	nM	5.74	Inhibition of histamine H1 receptor	11585444
5-hydroxytryptamine receptor 7	IC50	=	2040.0	nM	5.69	Inhibition of human 5-hydroxytryptamine 7 receptor	11585444
Adenosine receptor A3	IC50	=	2460.0	nM	5.61	Inhibition of human adenosine A3 receptor	11585444
D(2) dopamine receptor	IC50	=	2890.0	nM	5.54	Inhibition of human dopamine receptor D2	11585444
Kappa-type opioid receptor	IC50	=	4120.0	nM	5.38	Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli...	11585444
Mu-type opioid receptor	IC50	=	4545.0	nM	5.34	Binding affinity against mu opiate receptor	11585444
Substance-K receptor	IC50	=	5180.0	nM	5.29	Binding affinity against tachykinin receptor 2	11585444

Literature References

PubMed	DOI	Target Context	# Activities
11585444	10.1021/jm010878g	Histamine H1 receptor	1
11585444	10.1021/jm010878g	Unchecked	1
11585444	10.1021/jm010878g	Voltage-gated L-type calcium channel	1
11585444	10.1021/jm010878g	Sigma non-opioid intracellular receptor 1	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 7	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 6	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2A	1
11585444	10.1021/jm010878g	5-hydroxytryptamine receptor 2C	1
11585444	10.1021/jm010878g	Substance-K receptor	1
11585444	10.1021/jm010878g	Substance-P receptor	1
11585444	10.1021/jm010878g	Histamine H2 receptor	1
11585444	10.1021/jm010878g	Mu-type opioid receptor	1
11585444	10.1021/jm010878g	Sodium-dependent dopamine transporter	1
11585444	10.1021/jm010878g	D(1B) dopamine receptor	1
11585444	10.1021/jm010878g	D(3) dopamine receptor	1
11585444	10.1021/jm010878g	D(2) dopamine receptor	1
11585444	10.1021/jm010878g	D(1A) dopamine receptor	1
11585444	10.1021/jm010878g	Adrenergic receptor alpha-1	1
11585444	10.1021/jm010878g	Adenosine receptor A3	1
11585444	10.1021/jm010878g	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine