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Compound Detail

CHEMBL1519042

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CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1519042
Phase Preclinical
Structure Type MOL
InChI Key PMHRDSAKBAMNHR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
5.20
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O3
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.7 7.435 19.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 19.95 nM 7.7 PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Beta-2 adrenergic receptor EC50 = 67.2 nM 7.17 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -

Data from ChEMBL 36 via Core Engine