Compound Detail

CHEMBL195810

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O=S(=O)(NCC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195810
Phase	Preclinical
Structure Type	MOL
InChI Key	NJWKXGIQDOFDKH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.4

MW (Da)

5.24

ALogP

HBA

HBD

93.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 5 CHEMBL4561	IC50	6.92	6.92	120.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	6.89	6.89	130.0	1
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 5	IC50	=	120.0	nM	6.92	Inhibitory activity against constitutively activated human Neuropeptide Y recept...	15863317
Alpha-2A adrenergic receptor	IC50	=	130.0	nM	6.89	Inhibitory activity against constitutively activated human Alpha-2A adrenergic r...	15863317
Melanin-concentrating hormone receptor 1	IC50	=	140.0	nM	6.85	Inhibitory activity against mutated constitutively activated human Melanin conce...	15863317

PubMed	DOI	Target Context	# Activities
15863317	10.1016/j.bmcl.2005.03.052	Melanin-concentrating hormone receptor 1	1
15863317	10.1016/j.bmcl.2005.03.052	Neuropeptide Y receptor type 5	1
15863317	10.1016/j.bmcl.2005.03.052	Alpha-2A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine