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Compound Detail

CHEMBL42359

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

Basic Information

ChEMBL ID CHEMBL42359
Phase Preclinical
Structure Type MOL
InChI Key DKBXREAGJFVVAP-UHFFFAOYSA-N
8
Targets
12
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 0.47

Activity Summary

Ki 9 meas. best 8.05
EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.05 7.95 9.0 2
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.05 8.05 9.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 7.0 7.0 100.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.16 5.73 700.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.16 6.16 700.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 6.1 6.1 800.0 1
Cavia porcellus
CHEMBL369
 EC50 6.1 6.1 800.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 4.3 4.3 50000.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.2 4.2 63000.0 1
Beta-1 adrenergic receptor
CHEMBL5471
 Ki 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 9.0 nM 8.05 Binding affinity against alpha 2-Adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-2 Ki = 9.0 nM 8.05 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Adrenergic receptor alpha-2 Ki = 14.0 nM 7.85 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Adrenergic receptor alpha-2 EC50 = 100.0 nM 7.0 Agonistic potency at alpha 2-Adrenergic receptor for inhibition of 10 uM forskol... 2845082
Alpha-1A adrenergic receptor Ki = 700.0 nM 6.16 Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cort... 2845082
Adrenergic receptor alpha-1 Ki = 700.0 nM 6.16 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623
Alpha-1A adrenergic receptor EC50 = 800.0 nM 6.1 Agonistic potency at alpha-1 adrenergic receptor for the amine-induced increase ... 2845082
Cavia porcellus EC50 = 800.0 nM 6.1 Effective concentration for stimulation of [3H]phosphoinositide formation in gui... 8254623
Adrenergic receptor alpha-1 Ki = 5000.0 nM 5.3 Binding of [3H]prazosin to alpha-1 adrenergic receptor of rat cerebral cortical ... 10780918
Beta-2 adrenergic receptor Ki = 50000.0 nM 4.3 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 affinity against beta-1 adrenergic receptor in guinea pig cerebral corti... 2845082
Beta-1 adrenergic receptor Ki = 63000.0 nM 4.2 Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cer... 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