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Compound Detail

CHEMBL1256414

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c1ccc2c(c1)C[C@]1(c3c[nH]cn3)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256414
Phase Preclinical
Structure Type MOL
InChI Key FIERHAFMRVRMDV-YPMHNXCESA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
2.39
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2
MW 196.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.83

Activity Summary

Ki 12 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 10.55 10.27 0.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 9.96 9.82 0.1 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 9.89 9.74 0.1 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.98 8.77 1.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 0.02818 nM 10.55 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 0.06918 nM 10.16 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 0.07943 nM 10.1 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2B adrenergic receptor Ki = 0.1096 nM 9.96 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2B adrenergic receptor Ki = 0.1148 nM 9.94 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2C adrenergic receptor Ki = 0.1288 nM 9.89 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2C adrenergic receptor Ki = 0.1778 nM 9.75 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2C adrenergic receptor Ki = 0.263 nM 9.58 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2B adrenergic receptor Ki = 0.2754 nM 9.56 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-1B adrenergic receptor Ki = 1.047 nM 8.98 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 1.318 nM 8.88 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 3.548 nM 8.45 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632

Literature References

PubMed DOI Target Context # Activities
20809632 10.1021/jm1006269 Mus musculus 11
20809632 10.1021/jm1006269 Alpha-2A adrenergic receptor 6
20809632 10.1021/jm1006269 Rattus norvegicus 5
20809632 10.1021/jm1006269 Alpha-2C adrenergic receptor 3
20809632 10.1021/jm1006269 Alpha-2B adrenergic receptor 3
20809632 10.1021/jm1006269 Alpha-1B adrenergic receptor 3

Data from ChEMBL 36 via Core Engine