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Compound Detail

CHEMBL5187029

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COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187029
Phase Preclinical
Structure Type MOL
InChI Key FAUQUDLQMVCUDE-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O3
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.24

Activity Summary

Ki 3 meas. best 7.8
IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.8 7.8 16.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.25 7.25 56.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.24 6.24 573.0 1
SK-BR-3
CHEMBL613834
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 16.0 nM 7.8 Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con... 35724925
Mu-type opioid receptor Ki = 56.0 nM 7.25 Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... 35724925
Sigma non-opioid intracellular receptor 1 Ki = 573.0 nM 6.24 Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... 35724925
SK-BR-3 IC50 = 88000.0 nM 4.06 Cytotoxicity against ER/PR-negative HER2-positive human SK-BR-3 cells harbouring... 35724925

Literature References

PubMed DOI Target Context # Activities
35724925 10.1016/j.bmcl.2022.128860 SK-BR-3 2
35724925 10.1016/j.bmcl.2022.128860 MCF7 2
35724925 10.1016/j.bmcl.2022.128860 Sigma non-opioid intracellular receptor 1 1
35724925 10.1016/j.bmcl.2022.128860 Sigma intracellular receptor 2 1
35724925 10.1016/j.bmcl.2022.128860 Unchecked 1
35724925 10.1016/j.bmcl.2022.128860 Mu-type opioid receptor 1
35724925 10.1016/j.bmcl.2022.128860 Delta-type opioid receptor 1
35724925 10.1016/j.bmcl.2022.128860 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine