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Compound Detail

CHEMBL2030627

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c1ccc(CCN2C3CCC2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030627
Phase Preclinical
Structure Type MOL
InChI Key JJTSIVODPMDGBG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
2.86
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N
MW 201.31
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.43

Activity Summary

Ki 3 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.88 6.88 131.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.56 6.56 276.0 1
Histamine H3 receptor
CHEMBL264
 Ki 5.11 5.11 7769.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 131.0 nM 6.88 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684
Sigma non-opioid intracellular receptor 1 Ki = 276.0 nM 6.56 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 22607684
Histamine H3 receptor Ki = 7769.0 nM 5.11 Inhibition of H3 receptor 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 Sodium-dependent noradrenaline transporter 1
22607684 10.1016/j.bmcl.2012.04.077 Sigma non-opioid intracellular receptor 1 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 D(1A) 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