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Compound Detail

CHEMBL64260

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COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64260
Phase Preclinical
Structure Type MOL
InChI Key CKJPETQDQGIHJS-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
2.81
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O4
MW 384.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

Ki 10 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.88 7.88 13.3 2
Sigma 2 receptor
CHEMBL613288
 Ki 7.88 7.88 13.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.54 5.54 2850.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.54 5.54 2850.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.42 5.42 3760.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 5.42 5.42 3760.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 4.98 4.98 10400.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 4.98 4.98 10412.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma 2 receptor Ki = 13.3 nM 7.88 Inhibition of [3H](+)-DTG binding to Sigma opioid receptor (type 2) of rat liver... 14684327
Unchecked Ki = 13.3 nM 7.88 Displacement of [3H]DTG from sigma 2 receptor in rat brain homogenate 21555222
Unchecked Ki = 13.3 nM 7.88 Binding affinity to sigma-2 opioid receptor (unknown origin) 23734634
D(2) dopamine receptor Ki = 2850.0 nM 5.54 Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... 14684327
D(2) dopamine receptor Ki = 2850.0 nM 5.54 Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK ce... 21555222
D(3) dopamine receptor Ki = 3760.0 nM 5.42 Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... 14684327
D(3) dopamine receptor Ki = 3760.0 nM 5.42 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK ce... 21555222
Sigma non-opioid intracellular receptor 1 Ki = 10412.0 nM 4.98 Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig... 14684327
Sigma non-opioid intracellular receptor 1 Ki = 10412.0 nM 4.98 Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenat... 21555222
Sigma non-opioid intracellular receptor 1 Ki = 10400.0 nM 4.98 Binding affinity to sigma-1 opioid receptor (unknown origin) 23734634

Literature References

PubMed DOI Target Context # Activities
14684327 10.1016/j.bmcl.2003.09.083 Sigma non-opioid intracellular receptor 1 2
23734634 10.1021/jm301545c Unchecked 2
14684327 10.1016/j.bmcl.2003.09.083 D(2) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 D(3) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Sigma 2 receptor 1
21555222 10.1016/j.bmcl.2011.04.098 Sigma non-opioid intracellular receptor 1 1
21555222 10.1016/j.bmcl.2011.04.098 Unchecked 1
21555222 10.1016/j.bmcl.2011.04.098 D(1A) dopamine receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(1B) dopamine receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(2) dopamine receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(3) dopamine receptor 1
21555222 10.1016/j.bmcl.2011.04.098 D(4) dopamine receptor 1
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine