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Compound Detail

CHEMBL2030632

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Fc1cccc(CN2CCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030632
Phase Preclinical
Structure Type MOL
InChI Key PRKCBGIXZFUCEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
2.42
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14FN
MW 179.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -2.21

Activity Summary

Ki 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.79 5.79 1611.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1611.0 nM 5.79 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684

Literature References

PubMed DOI Target Context # Activities
22607684 10.1016/j.bmcl.2012.04.077 Unchecked 6
22607684 10.1016/j.bmcl.2012.04.077 D(1A) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Sodium-dependent noradrenaline transporter 1
22607684 10.1016/j.bmcl.2012.04.077 5-hydroxytryptamine receptor 1A 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H4 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H3 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H2 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H1 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(1B) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(4) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(3) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(2) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-3 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-2 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-1 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2C adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2B adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2A adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1D adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine