Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1830149

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc2c(c1)ccn2CCCCN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830149
Phase Preclinical
Structure Type MOL
InChI Key QTVZKXTYXRRYBK-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.37
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N3
MW 339.53
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

Ki 6 meas. best 8.72
EC50 4 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.72 8.66 1.9 4
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.48 8.48 3.3 2
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 EC50 4.17 4.165 67000.0 2
MIA PaCa-2
CHEMBL614725
 EC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.9 nM 8.72 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat brain membr... 21899931
Unchecked Ki = 1.9 nM 8.72 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.9 nM 8.72 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 3.28 nM 8.48 Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane ... 21899931
Unchecked Ki = 3.28 nM 8.48 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 3.28 nM 8.48 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
ATP-dependent translocase ABCB1 EC50 = 460.0 nM 6.34 Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell a... 29287249
Unchecked EC50 = 67000.0 nM 4.17 Cytotoxicity against mouse KCKO cells after 48 hrs by MTT assay 29287249
Unchecked EC50 = 70000.0 nM 4.16 Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay 29287249
MIA PaCa-2 EC50 = 79000.0 nM 4.1 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay 29287249

Literature References

PubMed DOI Target Context # Activities
21899931 10.1016/j.ejmech.2011.08.031 Unchecked 2
29287249 10.1016/j.ejmech.2017.12.024 Unchecked 2
21899931 10.1016/j.ejmech.2011.08.031 Sigma non-opioid intracellular receptor 1 1
29287249 10.1016/j.ejmech.2017.12.024 ATP-dependent translocase ABCB1 1
29287249 10.1016/j.ejmech.2017.12.024 Panc02 1
29287249 10.1016/j.ejmech.2017.12.024 MIA PaCa-2 1
29287249 10.1016/j.ejmech.2017.12.024 BXPC-3 1
29287249 10.1016/j.ejmech.2017.12.024 ASPC1 1
29287249 10.1016/j.ejmech.2017.12.024 PANC-1 1

Data from ChEMBL 36 via Core Engine