Compound Detail

CHEMBL3622333

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COc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3622333
Phase	Preclinical
Structure Type	MOL
InChI Key	QSWUFEHBPXHQOO-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.4

MW (Da)

2.83

ALogP

HBA

HBD

89.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.68

Ki 2 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.15	9.15	0.7	1
Orexin receptor type 2 CHEMBL4792	Ki	8.2	8.2	6.3	1
Unchecked CHEMBL612545	IC50	7.68	7.68	21.0	1
Orexin receptor type 2 CHEMBL4792	IC50	7.36	7.36	44.0	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.7	nM	9.15	Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c...	25613676
Orexin receptor type 2	Ki	=	6.3	nM	8.2	Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b...	25613676
Unchecked	IC50	=	21.0	nM	7.68	Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH...	25613676
Orexin receptor type 2	IC50	=	44.0	nM	7.36	Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed a...	25613676

PubMed	DOI	Target Context	# Activities
25613676	10.1016/j.bmcl.2014.12.081	Orexin receptor type 2	2
25613676	10.1016/j.bmcl.2014.12.081	Unchecked	2
25613676	10.1016/j.bmcl.2014.12.081	Canis familiaris	1

Data from ChEMBL 36 via Core Engine