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Compound Detail

CHEMBL61372

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CNCC(O)c1cc(O)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61372
Phase Preclinical
Structure Type MOL
InChI Key YTBMWHRBVZXATF-UHFFFAOYSA-N
5
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 0.26

Activity Summary

Ki 7 meas. best 6.64
EC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.64 6.64 230.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 Ki 5.89 5.785 1300.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.68 5.68 2100.0 1
Cavia porcellus
CHEMBL369
 EC50 5.4 5.1533 4000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 230.0 nM 6.64 Compound was tested for its ability to displace [3H]clonidine form alpha-2 adren... 3020250
Adrenergic receptor alpha-2 Ki = 230.0 nM 6.64 Displacement of [3H]clonidine from adrenergic alpha 2 receptor of rat cerebral c... 8254623
Unchecked Ki = 1300.0 nM 5.89 Compound was tested for its ability to displace [3H]WB-4101 form alpha-1 adrener... 3020250
Unchecked Ki = 2100.0 nM 5.68 Compound was tested for its ability to displace [3H]-prazosin form alpha-1 adren... 3020250
Adrenergic receptor alpha-1 Ki = 2100.0 nM 5.68 Displacement of [3H]WB-4101 from adrenergic alpha 1 receptor of rat cerebral cor... 8254623
Cavia porcellus EC50 = 4000.0 nM 5.4 Compound was evaluated for its agonist potency by measurement of potentiation of... 3020250
Cavia porcellus EC50 = 8000.0 nM 5.1 Effective concentration for stimulation of [3H]phosphoinositide formation in gui... 8254623
Cavia porcellus EC50 = 11000.0 nM 4.96 Compound was evaluated for its agonist potency by measurement of contraction of ... 3020250

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