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Compound Detail

CHEMBL1548237

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O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1548237
Phase Preclinical
Structure Type MOL
InChI Key BJNWEPVNEVELEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.51
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.71
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 C16H12N4O3S2
MW 372.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.49

Activity Summary

EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.35 7.35 44.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 44.4 nM 7.35 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine