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Compound Detail

CHEMBL2089155

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C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089155
Phase Preclinical
Structure Type MOL
InChI Key SEKAQUSPSDPIAN-LLVKDONJSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.41
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.86
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 C15H20N2O
MW 244.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.21

Activity Summary

Ki 8 meas. best 7.4
EC50 4 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.4 7.4 39.8 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.35 7.35 44.7 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.63 6.63 234.4 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.5 6.5 316.2 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.47 6.47 338.8 2
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 5.4 5.4 3981.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 39.81 nM 7.4 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells ... 24900506
5-hydroxytryptamine receptor 1A Ki = 39.81 nM 7.4 Binding affinity at human 5HT1A receptor 24900763
Alpha-2A adrenergic receptor Ki = 44.67 nM 7.35 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 24900506
Alpha-2A adrenergic receptor Ki = 44.67 nM 7.35 Binding affinity at human alpha2A AR 24900763
Alpha-2C adrenergic receptor Ki = 234.42 nM 6.63 Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO ce... 24900506
Alpha-2C adrenergic receptor Ki = 234.42 nM 6.63 Binding affinity at human alpha2C AR 24900763
Alpha-2C adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2C adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human alpha2C AR 24900763
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
Alpha-2B adrenergic receptor EC50 = 3981.07 nM 5.4 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2B adrenergic receptor EC50 = 3981.07 nM 5.4 Agonist activity at human alpha2B AR 24900763

Literature References

PubMed DOI Target Context # Activities
24900506 10.1021/ml300064v Mus musculus 10
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 Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2B adrenergic receptor 3
24900763 10.1021/ml400232p 5-hydroxytryptamine receptor 1A 3
24900506 10.1021/ml300064v Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine