Compound Detail

CHEMBL425012

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O=S(=O)(NCC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL425012
Phase	Preclinical
Structure Type	MOL
InChI Key	BKDDSROSFZKQTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.4

MW (Da)

5.49

ALogP

HBA

HBD

93.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 5 CHEMBL4561	IC50	7.11	7.11	78.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	6.85	6.85	140.0	1
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 5	IC50	=	78.0	nM	7.11	Inhibitory activity against constitutively activated human Neuropeptide Y recept...	15863317
Alpha-2A adrenergic receptor	IC50	=	140.0	nM	6.85	Inhibitory activity against constitutively activated human Alpha-2A adrenergic r...	15863317
Melanin-concentrating hormone receptor 1	IC50	=	2900.0	nM	5.54	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	2
15863317	10.1016/j.bmcl.2005.03.052	Neuropeptide Y receptor type 5	2
15863317	10.1016/j.bmcl.2005.03.052	Alpha-2A adrenergic receptor	2

Data from ChEMBL 36 via Core Engine