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Compound Detail

CHEMBL4159046

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CC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159046
Phase Preclinical
Structure Type MOL
InChI Key OSZKNJNQGCOPFS-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.76
ALogP
5
HBA
0
HBD
41.5
PSA (Ų)
0.70
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 C22H32N4O
MW 368.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 4 meas. best 8.01
Ki 4 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.12 8.12 7.6 1
L5178Y
CHEMBL614720
 IC50 8.01 7.83 9.7 4
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.57 7.57 27.0 1
Histamine H3 receptor
CHEMBL264
 Ki 5.26 5.26 5477.0 2

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 guinea pig brain me... 37418295
L5178Y IC50 = 9.86 nM 8.01 Antiproliferative activity against mouse L5178Y cells by MTT assay 32871268
L5178Y IC50 = 9.68 nM 8.01 Antiproliferative activity against multidrug resistance mouse L5178Y cells expre... 32871268
L5178Y IC50 = 18.3 nM 7.74 Cytotoxicity against mouse L5178Y cells assessed as reduction in cell viability ... 32871268
Sigma intracellular receptor 2 Ki = 27.0 nM 7.57 Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assess... 37418295
L5178Y IC50 = 27.6 nM 7.56 Cytotoxicity against multidrug resistance mouse L5178Y cells expressing human MD... 32871268
Histamine H3 receptor Ki = 5477.0 nM 5.26 Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor ex... 29723785
Histamine H3 receptor Ki = 5477.0 nM 5.26 Binding affinity to at human H3 receptor 32871268

Literature References

PubMed DOI Target Context # Activities
32871268 10.1016/j.bmcl.2020.127522 L5178Y 4
32871268 10.1016/j.bmcl.2020.127522 ATP-dependent translocase ABCB1 3
29723785 10.1016/j.ejmech.2018.04.043 Histamine H3 receptor 1
32871268 10.1016/j.bmcl.2020.127522 Histamine H3 receptor 1
37418295 10.1021/acs.jmedchem.3c00430 Sigma non-opioid intracellular receptor 1 1
37418295 10.1021/acs.jmedchem.3c00430 Sigma intracellular receptor 2 1
37418295 10.1021/acs.jmedchem.3c00430 Unchecked 1

Data from ChEMBL 36 via Core Engine