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Compound Detail

CHEMBL1319376

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CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1319376
Phase Preclinical
Structure Type MOL
InChI Key PWYVBWJRCHOTRC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
1.81
ALogP
5
HBA
0
HBD
73.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21BrN4O3S
MW 453.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.39

Activity Summary

EC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.72 7.4167 19.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 19.14 nM 7.72 PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Beta-2 adrenergic receptor EC50 = 35.6 nM 7.45 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Beta-2 adrenergic receptor EC50 = 82.8 nM 7.08 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine