Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL40317

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC[C@H](O)c1cc(O)c(O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40317
Phase Preclinical
Structure Type MOL
InChI Key SBUQBFTXTZSRMH-QMMMGPOBSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
0.23
ALogP
4
HBA
4
HBD
86.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10FNO3
MW 187.17
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.40

Activity Summary

Ki 13 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.7 7.7 20.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.43 5.43 3700.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 4.8 4.496 15800.0 5
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.62 4.62 24000.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 20.0 nM 7.7 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Adrenergic receptor alpha-1 Ki = 3700.0 nM 5.43 Binding of [3H]prazosin to alpha-1 adrenergic receptor of rat cerebral cortical ... 10780918
Beta-2 adrenergic receptor Ki = 15800.0 nM 4.8 Displacement of [3H]prazosin from human adrenergic beta2 receptor expressed in C... 19857969
Beta-2 adrenergic receptor Ki = 19500.0 nM 4.71 Displacement of [3H]prazosin from human adrenergic beta2 receptor D192G, F193V m... 19857969
Beta-1 adrenergic receptor Ki = 24000.0 nM 4.62 Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral c... 10780918
Beta-2 adrenergic receptor Ki = 28000.0 nM 4.55 Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral c... 10780918
Beta-2 adrenergic receptor Ki = 38700.0 nM 4.41 Displacement of [3H]prazosin from human adrenergic beta2 receptor T164I mutant e... 19857969
Beta-2 adrenergic receptor Ki = 39800.0 nM 4.4 Displacement of [3H]prazosin from human adrenergic beta2 receptor V117C mutant e... 19857969
Beta-2 adrenergic receptor Ki = 68900.0 nM 4.16 Displacement of [3H]prazosin from human adrenergic beta2 receptor N293Q mutant e... 19857969

Literature References

PubMed DOI Target Context # Activities
19857969 10.1016/j.bmc.2009.10.015 Beta-2 adrenergic receptor 15
10780918 10.1021/jm990599h Adrenergic receptor alpha-1 1
10780918 10.1021/jm990599h Adrenergic receptor alpha-2 1
10780918 10.1021/jm990599h Beta-1 adrenergic receptor 1
10780918 10.1021/jm990599h Beta-2 adrenergic receptor 1
19857969 10.1016/j.bmc.2009.10.015 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine