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Compound Detail

CHEMBL2205820

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OC12C3C4CC5C6C4C1C6C(C53)N2CCCc1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205820
Phase Preclinical
Structure Type MOL
InChI Key HDZWTAJVYGVJEQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.52
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FNO
MW 311.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.17

Activity Summary

Ki 4 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.2 8.2 6.3 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.82 7.82 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.3 nM 8.2 Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor 22959245
Unchecked Ki = 6.3 nM 8.2 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Sigma non-opioid intracellular receptor 1 Ki = 15.0 nM 7.82 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 15.0 nM 7.82 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 D(4) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M4 1
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M5 1
23981939 10.1016/j.bmc.2013.07.045 Sodium-dependent noradrenaline transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Kappa-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Mu-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(3) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(1A) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(2) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2A adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(1B) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent dopamine transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H1 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H3 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2B 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2C 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 5A 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine