Compound Detail

CHEMBL3622332

Enter ChEMBL ID:

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

Cc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3622332
Phase	Preclinical
Structure Type	MOL
InChI Key	FMYLABPQNXURPE-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.4

MW (Da)

3.13

ALogP

HBA

HBD

80.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.72

Ki 2 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.3	9.3	0.5	1
Orexin receptor type 2 CHEMBL4792	Ki	7.96	7.96	11.0	1
Unchecked CHEMBL612545	IC50	7.72	7.72	19.0	1
Orexin receptor type 2 CHEMBL4792	IC50	7.57	7.57	27.0	1

Parameter	Value	Units	Species
CL	5.0	mL.min-1.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.5	nM	9.3	Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c...	25613676
Orexin receptor type 2	Ki	=	11.0	nM	7.96	Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b...	25613676
Unchecked	IC50	=	19.0	nM	7.72	Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH...	25613676
Orexin receptor type 2	IC50	=	27.0	nM	7.57	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