Compound Detail

CHEMBL3622325

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Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(Cl)c(C)n3)CC[C@H]2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3622325
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYPOYCFNYHNGOZ-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.9

MW (Da)

3.07

ALogP

HBA

HBD

80.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Ki 2 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.22	9.22	0.6	1
Orexin receptor type 2 CHEMBL4792	Ki	8.21	8.21	6.1	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1
Orexin receptor type 2 CHEMBL4792	IC50	7.58	7.58	26.0	1

Parameter	Value	Units	Species
CL	9.0	mL.min-1.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.6	nM	9.22	Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c...	25613676
Orexin receptor type 2	Ki	=	6.1	nM	8.21	Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b...	25613676
Unchecked	IC50	=	20.0	nM	7.7	Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH...	25613676
Orexin receptor type 2	IC50	=	26.0	nM	7.58	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	2
25613676	10.1016/j.bmcl.2014.12.081	Orexin receptor type 2	2
25613676	10.1016/j.bmcl.2014.12.081	Canis familiaris	1

Data from ChEMBL 36 via Core Engine