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Compound Detail

CHEMBL1479957

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Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1479957
Phase Preclinical
Structure Type MOL
InChI Key USCHYPGJLLLCNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.82
ALogP
7
HBA
1
HBD
109.6
PSA (Ų)
0.52
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 C21H20N6O3S
MW 436.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.64

Activity Summary

EC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.47 7.47 34.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 34.2 nM 7.47 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine