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Compound Detail

CHEMBL223836

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CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223836
Phase Preclinical
Structure Type MOL
InChI Key OOYTZYZXCMCMSZ-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.26
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN2O
MW 284.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

Ki 6 meas. best 7.83
EC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.83 7.83 14.8 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.77 7.77 17.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.22 7.22 60.3 2
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.98 6.98 104.7 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.57 6.57 269.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 14.79 nM 7.83 Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in... 15566287
Alpha-2A adrenergic receptor Ki = 14.79 nM 7.83 Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed i... 17630725
Alpha-2C adrenergic receptor Ki = 16.98 nM 7.77 Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed i... 15566287
Alpha-2C adrenergic receptor Ki = 16.98 nM 7.77 Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed ... 17630725
Alpha-2C adrenergic receptor EC50 = 60.26 nM 7.22 Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells as... 15566287
Alpha-2C adrenergic receptor EC50 = 60.26 nM 7.22 Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells a... 17630725
Alpha-2A adrenergic receptor EC50 = 104.71 nM 6.98 Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells as... 15566287
Alpha-2A adrenergic receptor EC50 = 104.71 nM 6.98 Agonistic potency at human adrenergic alpha-2A receptor expressed in CHO cells a... 17630725
Alpha-2B adrenergic receptor Ki = 269.15 nM 6.57 Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed i... 15566287
Alpha-2B adrenergic receptor Ki = 269.15 nM 6.57 Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed ... 17630725

Literature References

PubMed DOI Target Context # Activities
15566287 10.1021/jm0408215 Alpha-2C adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2B adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2A adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2A adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2B adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2C adrenergic receptor 3

Data from ChEMBL 36 via Core Engine