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Compound Detail

CHEMBL1255617

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c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1255617
Phase Preclinical
Structure Type MOL
InChI Key FYLKUCQQWYKEOG-IUODEOHRSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
2.88
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.79
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 C15H14N2
MW 222.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.84

Activity Summary

Ki 12 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 9.48 9.0367 0.3 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.72 8.44 1.9 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.67 8.31 2.1 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.83 7.5267 14.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 0.3311 nM 9.48 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 0.6026 nM 9.22 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2B adrenergic receptor Ki = 1.905 nM 8.72 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2C adrenergic receptor Ki = 2.138 nM 8.67 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2C adrenergic receptor Ki = 2.692 nM 8.57 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2B adrenergic receptor Ki = 3.715 nM 8.43 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 3.89 nM 8.41 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2B adrenergic receptor Ki = 6.761 nM 8.17 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-1B adrenergic receptor Ki = 14.79 nM 7.83 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 18.2 nM 7.74 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-2C adrenergic receptor Ki = 20.42 nM 7.69 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 97.72 nM 7.01 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 9
20809632 10.1021/jm1006269 Alpha-2A adrenergic receptor 6
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