Compound Detail

CHEMBL3235265

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Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235265
Phase	Preclinical
Structure Type	MOL
InChI Key	AEIYXQGHBFFFPX-CTNGQTDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

3.36

ALogP

HBA

HBD

71.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.2

Ki 2 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Orexin receptor type 2 CHEMBL4792	Ki	9.28	9.28	0.5	1
Orexin/Hypocretin receptor type 1 CHEMBL5113	Ki	9.25	9.25	0.6	1
Orexin receptor type 2 CHEMBL4792	IC50	8.2	8.2	6.3	1
Orexin/Hypocretin receptor type 1 CHEMBL5113	IC50	8.2	8.2	6.3	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Orexin receptor type 2	Ki	=	0.53	nM	9.28	Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand ...	24630562
Orexin/Hypocretin receptor type 1	Ki	=	0.56	nM	9.25	Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand ...	24630562
Orexin receptor type 2	IC50	=	6.3	nM	8.2	Antagonist activity at human OX2 receptor assessed as Ca2+ flux by FLIPR assay	24630562
Orexin/Hypocretin receptor type 1	IC50	=	6.3	nM	8.2	Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay	24630562
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Inhibition of CYP3A4 (unknown origin)	24630562

PubMed	DOI	Target Context	# Activities
24630562	10.1016/j.bmcl.2014.02.026	Orexin receptor type 2	2
24630562	10.1016/j.bmcl.2014.02.026	Orexin/Hypocretin receptor type 1	2
24630562	10.1016/j.bmcl.2014.02.026	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine