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Compound Detail

CHEMBL1541608

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CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1541608
Phase Preclinical
Structure Type MOL
InChI Key IGFZZDOUZNXNML-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.50
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N3O2S
MW 397.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.98

Activity Summary

EC50 2 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.84 7.6 14.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 14.3 nM 7.84 PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Beta-2 adrenergic receptor EC50 = 43.5 nM 7.36 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine