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Compound Detail

CHEMBL1779060

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COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779060
Phase Preclinical
Structure Type MOL
InChI Key ZOAKYUHDXICZSY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
1.49
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O3
MW 366.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.05

Activity Summary

Ki 2 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.12 8.12 7.6 1
Unchecked
CHEMBL612545
 Ki 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 7.6 nM 8.12 Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenat... 21555222
Unchecked Ki = 225.0 nM 6.65 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(2) dopamine receptor 2
21555222 10.1016/j.bmcl.2011.04.098 D(3) 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(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine