Compound Detail

CHEMBL1210154

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C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1210154
Phase	Preclinical
Structure Type	MOL
InChI Key	CQUWKHKELQQYRI-KGENOOAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

5.39

ALogP

HBA

HBD

50.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholecystokinin receptor type A CHEMBL1901	IC50	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	9.0	9.0	1.0	1
Adenosine receptor A3 CHEMBL256	IC50	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	9.0	8.5	1.0	4
Fatty-acid amide hydrolase 1 CHEMBL3455	IC50	8.1	8.1	8.0	1
Cannabinoid receptor 2 CHEMBL5373	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.0	nM	9.0	Displacement of [35S]TBPS from cloride channel in rat cerebral cortex	20591666
5-hydroxytryptamine receptor 5A	IC50	=	1.0	nM	9.0	Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in CHO c...	20591666
5-hydroxytryptamine receptor 1A	IC50	=	1.0	nM	9.0	Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in...	20591666
Unchecked	IC50	=	1.0	nM	9.0	Displacement of [3H]DADLE from human recombinant delta 2 opioid receptor express...	20591666
Cholecystokinin receptor type A	IC50	=	1.0	nM	9.0	Displacement of [125I]CCK-8 from human recombinant CCKA receptor expressed in CH...	20591666
Unchecked	IC50	=	1.0	nM	9.0	Displacement of [3H]flunitrazepam from BZD receptor in rat cerebral cortex	20591666
Adenosine receptor A3	IC50	=	1.0	nM	9.0	Displacement of [3H]AB-MECA from human recombinant A3 receptor expressed in HEK2...	20591666
Fatty-acid amide hydrolase 1	IC50	=	8.0	nM	8.1	Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to...	20591666
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of mouse brain AMT	20591666
Cannabinoid receptor 2	IC50	=	10000.0	nM	5.0	Inhibition of mouse brain CB2 receptor	20591666

PubMed	DOI	Target Context	# Activities
20591666	10.1016/j.bmcl.2010.06.050	Unchecked	16
20591666	10.1016/j.bmcl.2010.06.050	Fatty-acid amide hydrolase 1	2
20591666	10.1016/j.bmcl.2010.06.050	Cannabinoid receptor 1	1
20591666	10.1016/j.bmcl.2010.06.050	Neurotensin receptor type 1	1
20591666	10.1016/j.bmcl.2010.06.050	Kappa-type opioid receptor	1
20591666	10.1016/j.bmcl.2010.06.050	Mu-type opioid receptor	1
20591666	10.1016/j.bmcl.2010.06.050	Nociceptin receptor	1
20591666	10.1016/j.bmcl.2010.06.050	Thromboxane A2 receptor	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 1A	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 1B	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 2A	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 3A	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 5A	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 6	1
20591666	10.1016/j.bmcl.2010.06.050	5-hydroxytryptamine receptor 7	1
20591666	10.1016/j.bmcl.2010.06.050	Vasopressin V1a receptor	1
20591666	10.1016/j.bmcl.2010.06.050	Voltage-gated L-type calcium channel	1
20591666	10.1016/j.bmcl.2010.06.050	Small conductance calcium-activated potassium channel protein 1	1
20591666	10.1016/j.bmcl.2010.06.050	Sodium-dependent dopamine transporter	1
20591666	10.1016/j.bmcl.2010.06.050	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine