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Compound Detail

CHEMBL1426242

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C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1426242
Phase Preclinical
Structure Type MOL
InChI Key GHYKGSRSTVMMLM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.38
ALogP
9
HBA
1
HBD
120.0
PSA (Ų)
0.15
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O4S2
MW 457.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.79

Activity Summary

EC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.88 6.88 133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 133.0 nM 6.88 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine