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Compound Detail

CHEMBL43711

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

Basic Information

ChEMBL ID CHEMBL43711
Phase Preclinical
Structure Type MOL
InChI Key HGZKLMFEVVYGMO-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
0.49
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12FNO3
MW 201.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.54

Activity Summary

Ki 9 meas. best 7.22
EC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2095166
 EC50 7.4 7.4 40.0 2
Beta-1 adrenergic receptor
CHEMBL5471
 EC50 7.4 7.4 40.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.22 7.2 60.0 2
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 7.18 7.18 66.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 6.58 6.58 260.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 5.75 5.75 1800.0 2
Beta-1 adrenergic receptor
CHEMBL5471
 Ki 5.75 5.75 1800.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 5.48 5.48 3300.0 1
Cavia porcellus
CHEMBL369
 EC50 5.48 5.48 3300.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.78 4.78 16500.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor EC50 = 40.0 nM 7.4 Agonistic potency at beta-1 adrenergic receptor for the percent maximal increase... 2845082
Adrenergic receptor beta EC50 = 40.0 nM 7.4 Agonistic potency at beta adrenergic receptor for the stimulation of accumulatio... 2845082
Adrenergic receptor beta EC50 = 40.0 nM 7.4 Stimulation of cyclic AMP accumulation in C6 glioma cells expressing adrenergic ... 8254623
Adrenergic receptor alpha-2 Ki = 60.0 nM 7.22 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Adrenergic receptor alpha-2 Ki = 66.0 nM 7.18 Binding affinity against alpha-2 adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-2 Ki = 66.0 nM 7.18 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Beta-2 adrenergic receptor Ki = 260.0 nM 6.58 Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor Ki = 1800.0 nM 5.75 Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor Ki = 1800.0 nM 5.75 Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral corti... 2845082
Beta-1 adrenergic receptor Ki = 1800.0 nM 5.75 Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cer... 8254623
Alpha-1A adrenergic receptor EC50 = 3300.0 nM 5.48 Agonistic potency at alpha-1 adrenergic receptor for the amine-induced increase ... 2845082
Cavia porcellus EC50 = 3300.0 nM 5.48 Effective concentration for stimulation of [3H]phosphoinositide formation in gui... 8254623
Alpha-1A adrenergic receptor Ki = 16500.0 nM 4.78 Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-1 Ki = 16500.0 nM 4.78 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623

Literature References

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

Data from ChEMBL 36 via Core Engine