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Compound Detail

CHEMBL495095

ALLYPHENYLINE
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C=CCc1ccccc1OC(C)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495095
Name ALLYPHENYLINE
Phase Preclinical
Structure Type MOL
InChI Key MNMDMCKHXVHLAW-UHFFFAOYSA-N
5
Targets
19
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.18
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O
MW 230.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.02

Activity Summary

Ki 14 meas. best 7.55
EC50 4 meas. best 7.3
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.55 7.55 28.2 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.3 7.3 50.1 4
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.24 7.24 57.5 4
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.07 7.07 85.1 4
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.47 6.47 338.8 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 28.18 nM 7.55 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells ... 24900506
5-hydroxytryptamine receptor 1A Ki = 28.18 nM 7.55 Binding affinity at human 5HT1A receptor 24900763
Alpha-2C adrenergic receptor EC50 = 50.12 nM 7.3 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2C adrenergic receptor EC50 = 50.12 nM 7.3 Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2C adrenergic receptor EC50 = 50.12 nM 7.3 Agonist activity at human alpha2C AR 24900763
Alpha-2C adrenergic receptor EC50 = 50.12 nM 7.3 Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in ... 18578476
Alpha-2A adrenergic receptor Ki = 57.54 nM 7.24 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 24900506
Alpha-2A adrenergic receptor Ki = 57.54 nM 7.24 Binding affinity at human alpha2A AR 24900763
Alpha-2A adrenergic receptor Ki = 57.54 nM 7.24 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2A adrenergic receptor Ki = 57.54 nM 7.24 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A recept... 18578476
Alpha-2C adrenergic receptor Ki = 85.11 nM 7.07 Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C recep... 18578476
Alpha-2C adrenergic receptor Ki = 85.11 nM 7.07 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2C adrenergic receptor Ki = 85.11 nM 7.07 Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO ce... 24900506
Alpha-2C adrenergic receptor Ki = 85.11 nM 7.07 Binding affinity at human alpha2C AR 24900763
Alpha-2B adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B recept... 18578476
Alpha-2B adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410
Alpha-2B adrenergic receptor Ki = 338.84 nM 6.47 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 24900506
Alpha-2B adrenergic receptor Ki = 338.84 nM 6.47 Binding affinity at human alpha2B AR 24900763
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16900.0 nM 4.77 Inhibition of human ERG expressed in HEK293 cells after 240 secs by patch clamp ... 24900506

Literature References

PubMed DOI Target Context # Activities
20925410 10.1021/jm100977d Mus musculus 5
24900506 10.1021/ml300064v Mus musculus 5
18578476 10.1021/jm800250z Alpha-2A adrenergic receptor 3
18578476 10.1021/jm800250z Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2C adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3
24900506 10.1021/ml300064v Alpha-2B adrenergic receptor 3
24900506 10.1021/ml300064v Alpha-2C adrenergic receptor 3
24900506 10.1021/ml300064v 5-hydroxytryptamine receptor 1A 3
24900763 10.1021/ml400232p 5-hydroxytryptamine receptor 1A 3
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p Alpha-2B adrenergic receptor 2
24900506 10.1021/ml300064v Alpha-2A adrenergic receptor 2
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2B adrenergic receptor 2
24900506 10.1021/ml300064v Voltage-gated inwardly rectifying potassium channel KCNH2 1
24900763 10.1021/ml400232p Mus musculus 1
24900763 10.1021/ml400232p Unchecked 1

Data from ChEMBL 36 via Core Engine