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Compound Detail

CHEMBL222928

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CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222928
Phase Preclinical
Structure Type MOL
InChI Key NMSAVNXFCXMJJY-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.03
ALogP
5
HBA
1
HBD
76.8
PSA (Ų)
0.68
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 C17H17N3O3
MW 311.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.75

Activity Summary

Ki 9 meas. best 7.22
EC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.22 7.22 60.3 3
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.0 6.95 100.0 4
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.63 6.63 234.4 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.18 6.18 660.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 60.26 nM 7.22 Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in... 15566287
Alpha-2A adrenergic receptor Ki = 60.26 nM 7.22 Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed i... 17630725
Alpha-2A adrenergic receptor Ki = 60.26 nM 7.22 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2C adrenergic receptor EC50 = 100.0 nM 7.0 Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells as... 15566287
Alpha-2C adrenergic receptor EC50 = 100.0 nM 7.0 Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells a... 17630725
Alpha-2C adrenergic receptor EC50 = 100.0 nM 7.0 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2C adrenergic receptor EC50 = 158.49 nM 6.8 Agonist activity at human adrenergic Alpha-2C receptor expressed in CHO cells as... 15566287
Alpha-2C adrenergic receptor Ki = 234.42 nM 6.63 Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed i... 15566287
Alpha-2C adrenergic receptor Ki = 234.42 nM 6.63 Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed ... 17630725
Alpha-2C adrenergic receptor Ki = 234.42 nM 6.63 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2B adrenergic receptor Ki = 660.69 nM 6.18 Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed i... 15566287
Alpha-2B adrenergic receptor Ki = 660.69 nM 6.18 Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed ... 17630725
Alpha-2B adrenergic receptor Ki = 660.69 nM 6.18 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410

Literature References

PubMed DOI Target Context # Activities
15566287 10.1021/jm0408215 Alpha-2C adrenergic receptor 5
15566287 10.1021/jm0408215 Alpha-2A adrenergic receptor 4
15566287 10.1021/jm0408215 Alpha-2B 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
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 2
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 2

Data from ChEMBL 36 via Core Engine