Compound Detail

CHEMBL189118

Enter ChEMBL ID:

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

Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189118
Phase	Preclinical
Structure Type	MOL
InChI Key	RVSLLQIPFFIMSB-KPKJPENVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

472.5

MW (Da)

5.09

ALogP

HBA

HBD

57.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H27F3N4O2
MW	472.51
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.28

Activity Summary

IC50 15 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2095158	IC50	8.89	8.89	1.3	1
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	7.8	7.576	16.0	5
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	6.32	6.32	480.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	6.1	6.1	800.0	1
Histamine H2 receptor CHEMBL1941	IC50	6.07	6.07	860.0	1
D(1A) dopamine receptor CHEMBL2056	IC50	6.05	6.05	900.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	6.05	6.05	900.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	5.89	5.89	1300.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.72	5.72	1900.0	1
D(3) dopamine receptor CHEMBL234	IC50	5.64	5.64	2300.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	IC50	=	1.3	nM	8.89	Inhibitory concentration against alpha-2 adrenergic receptor	16134937
Melanin-concentrating hormone receptor 1	IC50	=	16.0	nM	7.8	Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-ce...	16134937
Melanin-concentrating hormone receptor 1	IC50	=	16.0	nM	7.8	Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC a...	16289819
Melanin-concentrating hormone receptor 1	IC50	=	19.0	nM	7.72	Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells	16134937
Melanin-concentrating hormone receptor 1	IC50	=	19.0	nM	7.72	Inhibition of human MCH1 receptor by SPA assay	16289819
Melanin-concentrating hormone receptor 1	IC50	=	144.0	nM	6.84	Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell ...	16289819
Muscarinic acetylcholine receptor M2	IC50	=	480.0	nM	6.32	Inhibitory concentration against muscarinic acetylcholine receptor M2	16134937
5-hydroxytryptamine receptor 1B	IC50	=	800.0	nM	6.1	Inhibitory concentration against 5-hydroxytryptamine 1B receptor	16134937
Histamine H2 receptor	IC50	=	860.0	nM	6.07	Inhibitory concentration against Histamine H2 receptor	16134937
5-hydroxytryptamine receptor 2C	IC50	=	900.0	nM	6.05	Inhibitory concentration against 5-hydroxytryptamine 2C receptor expressed in CH...	16134937
D(1A) dopamine receptor	IC50	=	900.0	nM	6.05	Inhibitory concentration against dopamine receptor D1	16134937
Muscarinic acetylcholine receptor M1	IC50	=	1300.0	nM	5.89	Inhibitory concentration against muscarinic acetylcholine receptor M1	16134937
5-hydroxytryptamine receptor 2A	IC50	=	1900.0	nM	5.72	Inhibitory concentration against 5-hydroxytryptamine 2A receptor	16134937
D(3) dopamine receptor	IC50	=	2300.0	nM	5.64	Inhibitory concentration against dopamine receptor D3	16134937
Sodium-dependent dopamine transporter	IC50	=	10000.0	nM	5.0	Inhibitory concentration against dopamine transporter	16134937

Literature References

PubMed	DOI	Target Context	# Activities
16289819	10.1016/j.bmcl.2005.10.066	Melanin-concentrating hormone receptor 1	3
16134937	10.1021/jm050103y	Melanin-concentrating hormone receptor 1	2
15801820	10.1021/jm049035q	Rattus norvegicus	1
16134937	10.1021/jm050103y	5-hydroxytryptamine receptor 1B	1
16134937	10.1021/jm050103y	5-hydroxytryptamine receptor 2A	1
16134937	10.1021/jm050103y	5-hydroxytryptamine receptor 2C	1
16134937	10.1021/jm050103y	Sodium-dependent dopamine transporter	1
16134937	10.1021/jm050103y	Adrenergic receptor alpha-2	1
16134937	10.1021/jm050103y	D(1A) dopamine receptor	1
16134937	10.1021/jm050103y	D(3) dopamine receptor	1
16134937	10.1021/jm050103y	Histamine H1 receptor	1
16134937	10.1021/jm050103y	Histamine H2 receptor	1
16134937	10.1021/jm050103y	Muscarinic acetylcholine receptor M1	1
16134937	10.1021/jm050103y	Muscarinic acetylcholine receptor M2	1

Data from ChEMBL 36 via Core Engine