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Compound Detail

CHEMBL1779059

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COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779059
Phase Preclinical
Structure Type MOL
InChI Key QCBXRMVDVAHCPR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
3.62
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO3
MW 429.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.46

Activity Summary

Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 Ki 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 20.0 nM 7.7 Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenat... 21555222
Unchecked Ki = 93.0 nM 7.03 Displacement of [3H]DTG from sigma 2 receptor in rat brain homogenate 21555222

Literature References

PubMed DOI Target Context # Activities
21555222 10.1016/j.bmcl.2011.04.098 Unchecked 2
21555222 10.1016/j.bmcl.2011.04.098 D(1A) dopamine receptor 2
21555222 10.1016/j.bmcl.2011.04.098 D(2) dopamine receptor 2
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1A adrenergic receptor 1
21555222 10.1016/j.bmcl.2011.04.098 Sigma non-opioid intracellular receptor 1 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 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
22959245 10.1016/j.bmcl.2012.08.046 Delta-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Alpha-2A adrenergic receptor 1
21555222 10.1016/j.bmcl.2011.04.098 5-hydroxytryptamine receptor 1A 1
21555222 10.1016/j.bmcl.2011.04.098 Histamine H1 receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(4) dopamine receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine