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Compound Detail

CHEMBL302451

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CNCC(O)c1cccc(O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302451
Phase Preclinical
Structure Type MOL
InChI Key KFHINOFEYCZOKN-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

185.2
MW (Da)
0.78
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.65
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 C9H12FNO2
MW 185.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.20

Activity Summary

Ki 7 meas. best 5.92
EC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.92 5.92 1200.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 5.92 5.92 1200.0 1
Adrenergic receptor beta; ADRB1 & ADRB3
CHEMBL2097169
 Ki 5.4 5.4 4000.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 Ki 5.18 4.975 6600.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.77 4.77 17000.0 1
Cavia porcellus
CHEMBL369
 EC50 4.4 4.25 40000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 1200.0 nM 5.92 Compound was tested for its ability to displace [3H]clonidine form alpha-2 adren... 3020250
Adrenergic receptor alpha-2 Ki = 1200.0 nM 5.92 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Adrenergic receptor beta; ADRB1 & ADRB3 Ki = 4000.0 nM 5.4 Compound was tested for its ability to displace [3H]dihydroalprenolol form beta ... 3020250
Beta-1 adrenergic receptor Ki = 4000.0 nM 5.4 Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cer... 8254623
Unchecked Ki = 6600.0 nM 5.18 Compound was tested for its ability to displace [3H]WB-4101 form alpha-1 adrener... 3020250
Unchecked Ki = 17000.0 nM 4.77 Compound was tested for its ability to displace [3H]-prazosin form alpha-1 adren... 3020250
Adrenergic receptor alpha-1 Ki = 17000.0 nM 4.77 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623
Cavia porcellus EC50 = 40000.0 nM 4.4 Compound was evaluated for its agonist potency by measurement of potentiation of... 3020250
Cavia porcellus EC50 = 80000.0 nM 4.1 Effective concentration for stimulation of [3H]phosphoinositide formation in gui... 8254623

Literature References

PubMed DOI Target Context # Activities
3020250 10.1021/jm00160a030 Cavia porcellus 3
3020250 10.1021/jm00160a030 Unchecked 2
3020250 10.1021/jm00160a030 Adrenergic receptor alpha-2 1
3020250 10.1021/jm00160a030 Adrenergic receptor beta; ADRB1 & ADRB3 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

Data from ChEMBL 36 via Core Engine