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Compound Detail

CHEMBL311761

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Oc1cc(C2CCNCC2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311761
Phase Preclinical
Structure Type MOL
InChI Key YYOYGSTYWVHCJR-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

168.2
MW (Da)
0.85
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.65
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 C8H12N2O2
MW 168.20
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.48

Activity Summary

IC50 9 meas. best 6.1
Ki 6 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasminogen
CHEMBL1801
 IC50 6.1 5.825 800.0 4
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.04 5.04 9100.0 3
Unchecked
CHEMBL612545
 Ki 5.04 5.04 9100.0 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 5.03 5.03 9300.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 4.96 4.96 11000.0 1
Rattus norvegicus
CHEMBL376
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasminogen IC50 = 800.0 nM 6.1 Inhibition of plasminogen/fibrinogen interaction in pooled citreated human plate... 23521080
Plasminogen IC50 = 800.0 nM 6.1 Binding affinity to full length Glu-plasminogen in human plasma assessed as inhi... 24900876
Plasminogen IC50 = 2800.0 nM 5.55 Inhibition of human Glu-plasminogen/fibrinogen interaction in HEPES buffer asses... 23521080
Plasminogen IC50 = 2800.0 nM 5.55 Binding affinity to human full length Glu-plasminogen in buffer assessed as inhi... 24900876
GABA-A receptor; anion channel Ki = 9100.0 nM 5.04 Affinity for GABA-A receptor alpha by inhibiting binding of [3H]muscimol to rat ... 12036354
GABA-A receptor; anion channel Ki = 9100.0 nM 5.04 In vitro inhibition of [3H]muscimol to rat brain synaptic membranes 11150163
GABA-A receptor; anion channel Ki = 9100.0 nM 5.04 Displacement of [3H]muscimol from rat brain gamma-aminobutyric-acid GABA-A recep... 15658856
Unchecked Ki = 9100.0 nM 5.04 Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat brain syn... 17375905
Unchecked Ki = 9100.0 nM 5.04 Displacement of [3H]muscimol from GABAA in rat synaptic membrane by scintillatio... 20355712
GABA-A receptor; anion channel IC50 = 9300.0 nM 5.03 Binding affinity against Gamma-aminobutyric acid A receptor in rat cerebral cort... 7650683
Rattus norvegicus IC50 = 11000.0 nM 4.96 In vitro concentration required to inhibit peak currents in cerebral cortical ne... 15658856
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 11000.0 nM 4.96 Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ... 17375905
Unchecked IC50 = 35000.0 nM 4.46 Displacement of [3H]-muscimol from GABAA receptor in Sprague-Dawley rat brain me... 24900876

Literature References

PubMed DOI Target Context # Activities
24900876 10.1021/ml400526d Plasminogen 4
23521080 10.1021/jm301818g Plasminogen 4
23521080 10.1021/jm301818g No relevant target 3
7650683 10.1021/jm00017a014 No relevant target 2
11150163 10.1021/jm000371q GABA-A receptor; anion channel 2
20355712 10.1021/jm100106r GABA-A receptor; alpha-1/beta-2/gamma-2 2
17375905 10.1021/jm070038n Unchecked 2
15658856 10.1021/jm049256w Rattus norvegicus 1
24900876 10.1021/ml400526d Caco-2 1
24900876 10.1021/ml400526d Unchecked 1
23521080 10.1021/jm301818g Caco-2 1
20355712 10.1021/jm100106r Unchecked 1
17375905 10.1021/jm070038n GABA-A receptor; alpha-1/beta-3/gamma-2 1
12036354 10.1021/jm020027o GABA-A receptor; anion channel 1
15658856 10.1021/jm049256w GABA-A receptor; anion channel 1
7650683 10.1021/jm00017a014 Unchecked 1
7650683 10.1021/jm00017a014 Rattus norvegicus 1
7650683 10.1021/jm00017a014 GABA B receptor 1
7650683 10.1021/jm00017a014 GABA-A receptor; anion channel 1
12036354 10.1021/jm020027o Mus musculus 1

Data from ChEMBL 36 via Core Engine