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Compound Detail

CHEMBL281232

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NCC(O)c1cc(O)c(O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281232
Phase Preclinical
Structure Type MOL
InChI Key SBUQBFTXTZSRMH-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
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 11 meas. best 7.92
EC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 7.92 7.92 12.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.55 7.37 28.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.19 6.055 650.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.82 5.82 1500.0 1
Cavia porcellus
CHEMBL369
 EC50 5.38 5.38 4200.0 1
Beta-2 adrenergic receptor
CHEMBL3754
 Ki 4.54 4.54 29000.0 1
Beta-1 adrenergic receptor
CHEMBL5471
 EC50 4.44 4.44 36000.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.35 4.275 45000.0 2
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 12.0 nM 7.92 Binding affinity against alpha 2-Adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-2 Ki = 28.0 nM 7.55 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Adrenergic receptor alpha-2 Ki = 35.0 nM 7.46 Binding affinity towards alpha-2 adrenergic receptor in rat using [3H]rauwolscin... 2864446
Adrenergic receptor alpha-2 Ki = 80.0 nM 7.1 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Adrenergic receptor alpha-1 Ki = 650.0 nM 6.19 Binding affinity against alpha-1 adrenergic receptor in rat using [3H]prazosin a... 2864446
Adrenergic receptor alpha-1 Ki = 1200.0 nM 5.92 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623
Alpha-1A adrenergic receptor Ki = 1500.0 nM 5.82 Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cort... 2845082
Cavia porcellus EC50 = 4200.0 nM 5.38 Effective concentration for stimulation of [3H]phosphoinositide formation in gui... 8254623
Beta-2 adrenergic receptor Ki = 29000.0 nM 4.54 Binding affinity against adrenergic beta 2 receptor versus 1 nM [3H]dihydroalpre... 8254623
Beta-1 adrenergic receptor EC50 = 36000.0 nM 4.44 Beta-1 adrenergic receptor agonist activity by stimulation of contraction rate o... 2845082
Beta-1 adrenergic receptor Ki = 45000.0 nM 4.35 Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cer... 8254623
Beta-2 adrenergic receptor Ki = 58000.0 nM 4.24 Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor Ki = 63000.0 nM 4.2 Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral c... 10780918

Literature References

PubMed DOI Target Context # Activities
2845082 10.1021/jm00118a019 Alpha-1A adrenergic receptor 2
2845082 10.1021/jm00118a019 Beta-1 adrenergic receptor 2
2845082 10.1021/jm00118a019 Adrenergic receptor alpha-2 1
8254623 10.1021/jm00076a024 Adrenergic receptor beta 1
8254623 10.1021/jm00076a024 Cavia porcellus 1
8254623 10.1021/jm00076a024 Beta-2 adrenergic receptor 1
8254623 10.1021/jm00076a024 Beta-1 adrenergic receptor 1
8254623 10.1021/jm00076a024 Adrenergic receptor alpha-2 1
8254623 10.1021/jm00076a024 Adrenergic receptor alpha-1 1
2845082 10.1021/jm00118a019 Unchecked 1
10780918 10.1021/jm990599h Adrenergic receptor alpha-1 1
2864446 10.1021/jm00148a005 Adrenergic receptor alpha 1
2864446 10.1021/jm00148a005 Adrenergic receptor alpha-2 1
2864446 10.1021/jm00148a005 Adrenergic receptor alpha-1 1
10780918 10.1021/jm990599h Beta-2 adrenergic receptor 1
10780918 10.1021/jm990599h Beta-1 adrenergic receptor 1
10780918 10.1021/jm990599h Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine