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Compound Detail

CHEMBL11944

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Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11944
Phase Preclinical
Structure Type MOL
InChI Key UMGITWPLWLKFLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
1.98
ALogP
8
HBA
2
HBD
105.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O5S
MW 474.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor IC50 = 18000.0 nM 4.75 In vitro Beta-1 adrenergic receptor affinity in partially purified membrane frac... 2319556

Literature References

PubMed DOI Target Context # Activities
2319556 10.1021/jm00166a002 Canis familiaris 1
2319556 10.1021/jm00166a002 Beta-1 adrenergic receptor 1
2319556 10.1021/jm00166a002 Beta-2 adrenergic receptor 1
2319556 10.1021/jm00166a002 Mustela putorius furo 1

Data from ChEMBL 36 via Core Engine