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Compound Detail

CHEMBL6935

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CC(C)(CNC(=O)N1CCOCC1)NCC(O)COC(=O)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6935
Phase Preclinical
Structure Type MOL
InChI Key YUDVGSONQUSBKH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
0.75
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28FN3O5
MW 397.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

Kd 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 8.5 8.35 3.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 3.162 nM 8.5 In Vitro inhibition of the beta adrenergic receptor in guinea pig atria 6146718
Adrenergic receptor beta Kd = 6.31 nM 8.2 In vitro beta adrenergic receptor blocking in guinea pig trachea 6146718

Literature References

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

Data from ChEMBL 36 via Core Engine