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Compound Detail

CHEMBL1276140

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C=CCc1ccccc1O[C@@H](C)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276140
Phase Preclinical
Structure Type MOL
InChI Key MNMDMCKHXVHLAW-NSHDSACASA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
13
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 11 meas. best 7.45
EC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.6 7.6 25.1 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.45 7.45 35.5 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.28 7.28 52.5 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.15 7.15 70.8 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.4 6.4 398.1 3
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.0 6.0 1000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2C adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at human alpha2C AR 24900763
Alpha-2C adrenergic receptor EC50 = 25.12 nM 7.6 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
5-hydroxytryptamine receptor 1A Ki = 35.48 nM 7.45 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells ... 24900506
5-hydroxytryptamine receptor 1A Ki = 35.48 nM 7.45 Binding affinity at human 5HT1A receptor 24900763
Alpha-2A adrenergic receptor Ki = 52.48 nM 7.28 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2A adrenergic receptor Ki = 52.48 nM 7.28 Binding affinity at human alpha2A AR 24900763
Alpha-2A adrenergic receptor Ki = 52.48 nM 7.28 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 24900506
Alpha-2C adrenergic receptor Ki = 70.79 nM 7.15 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2C adrenergic receptor Ki = 70.79 nM 7.15 Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO ce... 24900506
Alpha-2C adrenergic receptor Ki = 70.79 nM 7.15 Binding affinity at human alpha2C AR 24900763
Alpha-2B adrenergic receptor Ki = 398.11 nM 6.4 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410
Alpha-2B adrenergic receptor Ki = 398.11 nM 6.4 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 24900506
Alpha-2B adrenergic receptor Ki = 398.11 nM 6.4 Binding affinity at human alpha2B AR 24900763
Alpha-2B adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at human alpha2B AR 24900763
Alpha-2B adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2B adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 20925410

Literature References

PubMed DOI Target Context # Activities
20925410 10.1021/jm100977d Mus musculus 8
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 Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2B adrenergic receptor 3
24900763 10.1021/ml400232p 5-hydroxytryptamine receptor 1A 3
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 2
24900506 10.1021/ml300064v Alpha-2A adrenergic receptor 2
24900506 10.1021/ml300064v Mus musculus 2
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine