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Compound Detail

CHEMBL287587

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NCC(O)c1ccc(O)c(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287587
Phase Preclinical
Structure Type MOL
InChI Key FOTRTWXNJQSQJS-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
16
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 0.48

Activity Summary

Ki 11 meas. best 6.85
EC50 3 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2095166
 EC50 7.2 7.2 63.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 6.85 6.85 140.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 6.68 6.14 210.0 2
Beta-1 adrenergic receptor
CHEMBL5471
 EC50 6.52 6.52 300.0 1
Beta-1 adrenergic receptor
CHEMBL5471
 Ki 6.46 6.46 350.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.22 5.9167 600.0 3
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.16 6.16 700.0 1
Beta-2 adrenergic receptor
CHEMBL3754
 Ki 5.82 5.82 1500.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.64 4.62 23000.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta EC50 = 63.0 nM 7.2 Stimulation of cyclic AMP accumulation in C6 glioma cells expressing adrenergic ... 8254623
Beta-2 adrenergic receptor Ki = 140.0 nM 6.85 Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor Ki = 210.0 nM 6.68 Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor EC50 = 300.0 nM 6.52 Beta-1 adrenergic receptor agonist activity by stimulation of contraction rate o... 2845082
Beta-1 adrenergic receptor Ki = 350.0 nM 6.46 Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral corti... 2845082
Adrenergic receptor alpha-2 Ki = 600.0 nM 6.22 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Adrenergic receptor alpha-2 Ki = 700.0 nM 6.16 Binding affinity against alpha 2-Adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-2 Ki = 1400.0 nM 5.85 Binding affinity towards alpha-2 adrenergic receptor in rat using [3H]rauwolscin... 2864446
Beta-2 adrenergic receptor Ki = 1500.0 nM 5.82 Binding affinity against adrenergic beta 2 receptor versus 1 nM [3H]dihydroalpre... 8254623
Adrenergic receptor alpha-2 Ki = 2100.0 nM 5.68 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Beta-1 adrenergic receptor Ki = 2500.0 nM 5.6 Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cer... 8254623
Adrenergic receptor alpha-1 Ki = 23000.0 nM 4.64 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623
Adrenergic receptor alpha-1 Ki = 25000.0 nM 4.6 Binding affinity against alpha-1 adrenergic receptor in rat using [3H]prazosin a... 2864446
Alpha-1A adrenergic receptor EC50 = 71000.0 nM 4.15 Agonistic potency at alpha-1 adrenergic receptor for the amine-induced increase ... 2845082

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
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
2864446 10.1021/jm00148a005 Adrenergic receptor alpha-1 1
2864446 10.1021/jm00148a005 Adrenergic receptor alpha-2 1
2845082 10.1021/jm00118a019 Adrenergic receptor alpha-2 1
2845082 10.1021/jm00118a019 Unchecked 1
8254623 10.1021/jm00076a024 Adrenergic receptor alpha-1 1
8254623 10.1021/jm00076a024 Adrenergic receptor alpha-2 1
8254623 10.1021/jm00076a024 Beta-1 adrenergic receptor 1
8254623 10.1021/jm00076a024 Beta-2 adrenergic receptor 1
8254623 10.1021/jm00076a024 Cavia porcellus 1
8254623 10.1021/jm00076a024 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine