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Compound Detail

CHEMBL6863

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CC(C)NCC(O)COC(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6863
Phase Preclinical
Structure Type MOL
InChI Key CAADCJBWTYVWPX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
1.34
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18FNO3
MW 255.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.57

Activity Summary

Kd 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 Kd 7.3 6.95 50.1 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.05833 hr Homo sapiens
T1/2 0.06667 hr Canis lupus familiaris
T1/2 0.05 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta Kd = 50.12 nM 7.3 In vitro blocking of beta adrenergic receptor in guinea pig trachea 6146718
Adrenergic receptor beta Kd = 251.19 nM 6.6 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 Canis familiaris 2
6146718 10.1021/jm00374a013 Unchecked 1
6146718 10.1021/jm00374a013 Homo sapiens 1

Data from ChEMBL 36 via Core Engine