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Compound Detail

CHEMBL333794

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CCN1CCO[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333794
Phase Preclinical
Structure Type MOL
InChI Key ILMWHLYQRWFIJV-UKRRQHHQSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
2.49
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.83
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 C15H18N2O
MW 242.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.48

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 8.7 7.4 2.0 4
Cerebral cortex alpha adrenergic receptor
CHEMBL2111420
 IC50 8.15 7.3275 7.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 2.0 nM 8.7 In vitro affinity for dopamine receptor by displacement of [3H]- apomorphine in ... 6298427
Dopamine receptor IC50 = 4.65 nM 8.33 In vitro affinity for dopamine receptor by displacement of [3H]- apomorphine in ... 6298427
Cerebral cortex alpha adrenergic receptor IC50 = 7.0 nM 8.15 In vitro affinity for alpha adrenergic receptor by displacement of 3[H]clonidine... 6298427
Cerebral cortex alpha adrenergic receptor IC50 = 15.0 nM 7.82 In vitro affinity for alpha adrenergic receptor by displacement of 3[H]clonidine... 6298427
Cerebral cortex alpha adrenergic receptor IC50 = 34.0 nM 7.47 In vitro affinity for alpha adrenergic receptor by displacement of 3[H]clonidine... 6298427
Dopamine receptor IC50 = 219.0 nM 6.66 In vitro affinity for dopamine receptor by displacement of [3H]- apomorphine in ... 6298427
Dopamine receptor IC50 = 1240.0 nM 5.91 In vitro affinity for dopamine receptor by displacement of [3H]- apomorphine in ... 6298427
Cerebral cortex alpha adrenergic receptor IC50 = 1354.0 nM 5.87 In vitro affinity for alpha adrenergic receptor by displacement of 3[H]clonidine... 6298427

Literature References

PubMed DOI Target Context # Activities
6298427 10.1021/jm00357a010 Cerebral cortex alpha adrenergic receptor 4
6298427 10.1021/jm00357a010 Dopamine receptor 4
6298427 10.1021/jm00357a010 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine