Compound Detail

CHEMBL3622336

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Cc1cnc(Cl)nc1N1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3622336
Phase	Preclinical
Structure Type	MOL
InChI Key	FNJOJWBDLXPSGO-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.9

MW (Da)

2.76

ALogP

HBA

HBD

80.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.38

Ki 2 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.59	8.59	2.6	1
Unchecked CHEMBL612545	IC50	7.38	7.38	42.0	1
Orexin receptor type 2 CHEMBL4792	Ki	6.12	6.12	760.0	1
Orexin receptor type 2 CHEMBL4792	IC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.6	nM	8.59	Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c...	25613676
Unchecked	IC50	=	42.0	nM	7.38	Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH...	25613676
Orexin receptor type 2	Ki	=	760.0	nM	6.12	Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b...	25613676
Orexin receptor type 2	IC50	=	2600.0	nM	5.58	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	Unchecked	3
25613676	10.1016/j.bmcl.2014.12.081	Orexin receptor type 2	2

Data from ChEMBL 36 via Core Engine