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Compound Detail

CHEMBL6870

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CN(C)S(=O)(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6870
Phase Preclinical
Structure Type MOL
InChI Key XWORALZBIJPXLM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
0.11
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26FN3O5S
MW 391.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

Kd 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 7.5 7.45 31.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 31.62 nM 7.5 In vitro blocking of beta adrenergic receptor in guinea pig trachea 6146718
Adrenergic receptor beta Kd = 39.81 nM 7.4 In Vitro inhibition of the beta adrenergic receptor in guinea pig atria 6146718

Literature References

PubMed DOI Target Context # Activities
6146718 10.1021/jm00374a013 Adrenergic receptor beta 2
6146718 10.1021/jm00374a013 Unchecked 1

Data from ChEMBL 36 via Core Engine