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Compound Detail

CHEMBL608560

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OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608560
Phase Preclinical
Structure Type MOL
InChI Key DUZFRLZTNIIHKJ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.09
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.90
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 C18H18FNO
MW 283.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.04

Activity Summary

Ki 5 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.31 7.91 4.9 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.82 6.82 153.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.82 6.82 151.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.94 nM 8.31 Selectivity, ratio of Ki for sigma 1 to Ki for sigma 2 19954972
Unchecked Ki = 31.0 nM 7.51 Binding affinity to sigma 2 receptor 19954972
Sigma non-opioid intracellular receptor 1 Ki = 153.0 nM 6.82 Binding affinity to sigma 1 receptor 19954972
Sigma non-opioid intracellular receptor 1 Ki = 151.36 nM 6.82 Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain 23414839

Literature References

PubMed DOI Target Context # Activities
19954972 10.1016/j.bmcl.2009.11.019 Unchecked 5
23981939 10.1016/j.bmc.2013.07.045 RAW264.7 4
23414839 10.1016/j.bmcl.2013.01.069 Sigma non-opioid intracellular receptor 1 2
23981939 10.1016/j.bmc.2013.07.045 Unchecked 2
19954972 10.1016/j.bmcl.2009.11.019 Sodium-dependent dopamine transporter 2
27687671 10.1016/j.bmcl.2016.09.009 CDGSH iron-sulfur domain-containing protein 1 2
19954972 10.1016/j.bmcl.2009.11.019 Alpha-2C adrenergic receptor 2
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 1A 1
19954972 10.1016/j.bmcl.2009.11.019 Alpha-2A adrenergic receptor 1
19954972 10.1016/j.bmcl.2009.11.019 Alpha-1B adrenergic receptor 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 7 1
19954972 10.1016/j.bmcl.2009.11.019 Sigma non-opioid intracellular receptor 1 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 6 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 1D 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 1E 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 2A 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 2B 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 2C 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 3A 1
19954972 10.1016/j.bmcl.2009.11.019 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine