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Compound Detail

CHEMBL1189234

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OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1189234
Phase Preclinical
Structure Type MOL
InChI Key YSEXVIPNIGQQMN-UHFFFAOYSA-N
11
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
1.95
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
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 C18H19NO
MW 265.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.70

Activity Summary

Ki 18 meas. best 7.92
IC50 5 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.92 7.92 12.0 2
Unchecked
CHEMBL612545
 IC50 7.03 5.745 94.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.99 6.99 102.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.47 6.47 336.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.47 6.47 337.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 6.31 6.31 488.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.17 6.17 682.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.08 6.08 835.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.93 5.93 1161.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.85 5.85 1415.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.12 5.0 7620.0 2
CHO
CHEMBL613853
 IC50 4.07 4.07 84800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor 22959245
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Unchecked IC50 = 94.0 nM 7.03 Inhibition of voltage-gated calcium channel in Plasmodium flaciparum Dd2 cells a... 26832222
Sigma non-opioid intracellular receptor 1 Ki = 102.33 nM 6.99 Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain 23414839
Sigma non-opioid intracellular receptor 1 Ki = 337.0 nM 6.47 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Muscarinic acetylcholine receptor M3 Ki = 336.0 nM 6.47 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Sigma non-opioid intracellular receptor 1 Ki = 337.0 nM 6.47 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Muscarinic acetylcholine receptor M3 Ki = 336.0 nM 6.47 Binding affinity to M3 muscarinic receptor 22959245
Kappa-type opioid receptor Ki = 488.0 nM 6.31 Binding affinity to kappa opioid receptor 22959245
Kappa-type opioid receptor Ki = 488.0 nM 6.31 Inhibition of kappa opioid receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 682.0 nM 6.17 Binding affinity to alpha2C adrenergic receptor 22959245
Alpha-2C adrenergic receptor Ki = 682.0 nM 6.17 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M2 Ki = 835.0 nM 6.08 Binding affinity to M2 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M2 Ki = 835.0 nM 6.08 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M5 Ki = 1161.0 nM 5.93 Binding affinity to M5 muscarinic receptor 22959245
Muscarinic acetylcholine receptor M5 Ki = 1161.0 nM 5.93 Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 1415.0 nM 5.85 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 1415.0 nM 5.85 Binding affinity to M4 muscarinic receptor 22959245
Plasmodium falciparum IC50 = 7620.0 nM 5.12 Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... 26832222
Plasmodium falciparum IC50 = 13300.0 nM 4.88 Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 by... 26832222

Literature References

PubMed DOI Target Context # Activities
26832222 10.1016/j.bmcl.2016.01.052 Unchecked 7
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
23981939 10.1016/j.bmc.2013.07.045 RAW264.7 4
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
23414839 10.1016/j.bmcl.2013.01.069 Sigma non-opioid intracellular receptor 1 2
26832222 10.1016/j.bmcl.2016.01.052 Plasmodium falciparum 2
22959245 10.1016/j.bmcl.2012.08.046 Alpha-1B adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 6 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 7 1
26832222 10.1016/j.bmcl.2016.01.052 CHO 1
22959245 10.1016/j.bmcl.2012.08.046 Delta-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 Sodium-dependent dopamine transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Mu-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 1B 1
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M2 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
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent noradrenaline transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine