Compound Detail

CHEMBL182150

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CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL182150
Phase	Preclinical
Structure Type	MOL
InChI Key	FAIMGWSOSCFGRU-IYBDPMFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

4.13

ALogP

HBA

HBD

70.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	8.47	8.23	3.4	3
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	8.02	7.42	9.7	2
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	7.77	7.77	16.9	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	6.98	6.78	104.0	2
Histamine H1 receptor CHEMBL231	IC50	6.82	6.82	150.0	1
Alpha-1A adrenergic receptor CHEMBL229	IC50	6.52	6.52	300.0	1
Neuropeptide Y receptor type 5 CHEMBL4561	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanin-concentrating hormone receptor 1	IC50	=	3.4	nM	8.47	Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone recep...	16002290
Melanin-concentrating hormone receptor 1	IC50	=	7.2	nM	8.14	Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell...	19773162
Melanin-concentrating hormone receptor 1	IC50	=	8.28	nM	8.08	Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi...	31678007
5-hydroxytryptamine receptor 2B	IC50	=	9.66	nM	8.02	Displacement of [125I]LSD from human 5HT2B receptor	19773162
5-hydroxytryptamine receptor 1A	IC50	=	16.9	nM	7.77	Inhibition of human 5HT1A	19773162
Alpha-2A adrenergic receptor	IC50	=	104.0	nM	6.98	Displacement of [3H]MK-912 from human adrenergic alpha2A receptor	19773162
5-hydroxytryptamine receptor 2B	IC50	=	150.0	nM	6.82	Displacement of [3H]rauwolsine from human 5HT2B receptor	19773162
Histamine H1 receptor	IC50	=	150.0	nM	6.82	Displacement of [3H]pyrilamine from human histamine H1 receptor	19773162
Alpha-2A adrenergic receptor	IC50	=	260.0	nM	6.58	Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as ...	16002290
Alpha-1A adrenergic receptor	IC50	=	300.0	nM	6.52	Displacement of [3H]prazosin from human adrenergic alpha1A receptor	19773162
Neuropeptide Y receptor type 5	IC50	=	2700.0	nM	5.57	Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as...	16002290

PubMed	DOI	Target Context	# Activities
19773162	10.1016/j.bmcl.2009.09.003	5-hydroxytryptamine receptor 2B	3
19773162	10.1016/j.bmcl.2009.09.003	Brain	2
19773162	10.1016/j.bmcl.2009.09.003	Rattus norvegicus	2
16002290	10.1016/j.bmcl.2005.05.121	Melanin-concentrating hormone receptor 1	1
16002290	10.1016/j.bmcl.2005.05.121	Neuropeptide Y receptor type 5	1
16002290	10.1016/j.bmcl.2005.05.121	Alpha-2A adrenergic receptor	1
16002290	10.1016/j.bmcl.2005.05.121	Unchecked	1
15801820	10.1021/jm049035q	Rattus norvegicus	1
19773162	10.1016/j.bmcl.2009.09.003	Melanin-concentrating hormone receptor 1	1
19773162	10.1016/j.bmcl.2009.09.003	Alpha-2A adrenergic receptor	1
19773162	10.1016/j.bmcl.2009.09.003	Alpha-1A adrenergic receptor	1
19773162	10.1016/j.bmcl.2009.09.003	Histamine H1 receptor	1
19773162	10.1016/j.bmcl.2009.09.003	5-hydroxytryptamine receptor 1A	1
19773162	10.1016/j.bmcl.2009.09.003	ADMET	1
-	10.6019/CHEMBL3301361	No relevant target	1
31678007	10.1016/j.bmcl.2019.126741	Melanin-concentrating hormone receptor 1	1

Data from ChEMBL 36 via Core Engine