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Compound Detail

CHEMBL396013

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C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396013
Phase Preclinical
Structure Type MOL
InChI Key OGOLMGZJNRNULQ-ZDUSSCGKSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.12
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.92
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 C17H18N2O
MW 266.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.22

Activity Summary

Ki 10 meas. best 7.5
EC50 6 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.73 7.73 18.6 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.5 7.5 31.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.13 7.13 74.1 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.04 7.04 91.2 2
Nischarin
CHEMBL5221
 Ki 6.89 6.89 128.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.52 6.52 302.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.23 6.23 588.8 2
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.16 6.16 691.8 2
Monoamine oxidase
CHEMBL2095205
 Ki 5.14 5.14 7244.4 1
Unchecked
CHEMBL612545
 Ki 5.14 5.14 7244.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 18.62 nM 7.73 Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells a... 17630725
Alpha-2C adrenergic receptor EC50 = 18.62 nM 7.73 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Adrenergic receptor alpha-2 Ki = 31.62 nM 7.5 Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortex mem... 11754577
Alpha-2A adrenergic receptor EC50 = 74.13 nM 7.13 Agonistic potency at human adrenergic alpha-2A receptor expressed in CHO cells a... 17630725
Alpha-2A adrenergic receptor EC50 = 74.13 nM 7.13 Agonist activity at human alpha2A adrenoceptor expressed in CHO cells assessed a... 20925410
Alpha-2A adrenergic receptor Ki = 91.2 nM 7.04 Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed i... 17630725
Alpha-2A adrenergic receptor Ki = 91.2 nM 7.04 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Nischarin Ki = 128.82 nM 6.89 Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 ... -
Alpha-2C adrenergic receptor Ki = 302.0 nM 6.52 Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed ... 17630725
Alpha-2C adrenergic receptor Ki = 302.0 nM 6.52 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2B adrenergic receptor Ki = 588.84 nM 6.23 Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed ... 17630725
Alpha-2B adrenergic receptor Ki = 588.84 nM 6.23 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410
Alpha-2B adrenergic receptor EC50 = 691.83 nM 6.16 Agonistic potency at human adrenergic alpha-2B receptor expressed in CHO cells a... 17630725
Alpha-2B adrenergic receptor EC50 = 691.83 nM 6.16 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 20925410
Monoamine oxidase Ki = 7244.36 nM 5.14 Displacement of [3H]idazoxan from imidazoline receptor I-2 binding sites in rabb... 11754577
Unchecked Ki = 7244.36 nM 5.14 Binding affinity to I2 imidazoline binding site (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
11754577 10.1021/jm0110082 Adrenergic receptor alpha-2 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
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3
11754577 10.1021/jm0110082 Monoamine oxidase 1
11754577 10.1021/jm0110082 Adrenergic receptor alpha-1 1
11754577 10.1021/jm0110082 Unchecked 1
- 10.1007/s00044-004-0023-9 Unchecked 1
- 10.1007/s00044-004-0023-9 Nischarin 1

Data from ChEMBL 36 via Core Engine