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Compound Detail

CHEMBL1946769

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O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946769
Phase Preclinical
Structure Type MOL
InChI Key OTFKRZPKIDQXLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
5.05
ALogP
5
HBA
3
HBD
68.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O2S
MW 487.67
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 IC50 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 31.62 nM 7.5 Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenocept... 22079756

Literature References

PubMed DOI Target Context # Activities
22079756 10.1016/j.bmcl.2011.10.049 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine