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Compound Detail

CHEMBL397753

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

Basic Information

ChEMBL ID CHEMBL397753
Phase Preclinical
Structure Type MOL
InChI Key NMSAVNXFCXMJJY-LBPRGKRZSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
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 6 meas. best 7.14
EC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.14 7.14 72.4 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.27 6.27 537.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.13 6.13 741.3 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 72.44 nM 7.14 Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed i... 17630725
Alpha-2A adrenergic receptor Ki = 72.44 nM 7.14 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2C adrenergic receptor Ki = 537.03 nM 6.27 Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed ... 17630725
Alpha-2C adrenergic receptor Ki = 537.03 nM 6.27 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2C adrenergic receptor EC50 = 741.31 nM 6.13 Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells a... 17630725
Alpha-2C adrenergic receptor EC50 = 741.31 nM 6.13 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2B adrenergic receptor Ki = 1584.89 nM 5.8 Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed ... 17630725
Alpha-2B adrenergic receptor Ki = 1584.89 nM 5.8 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410

Literature References

PubMed DOI Target Context # Activities
17630725 10.1021/jm061487a Alpha-2C adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2A adrenergic receptor 2
17630725 10.1021/jm061487a Alpha-2B adrenergic receptor 2
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