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Compound Detail

CHEMBL1831157

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COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1831157
Phase Preclinical
Structure Type MOL
InChI Key HDRNEAMIVJIRBJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.50
ALogP
4
HBA
0
HBD
26.6
PSA (Ų)
0.58
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 C23H28N2O2
MW 364.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 9.68
EC50 4 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.68 8.7325 0.2 4
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.13 6.99 73.2 2
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 5.21 5.21 6090.0 1
MIA PaCa-2
CHEMBL614725
 EC50 4.4 4.4 40000.0 1
Unchecked
CHEMBL612545
 EC50 4.31 4.21 49000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.21 nM 9.68 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 0.21 nM 9.68 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 3.66 nM 8.44 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat brain membr... 21899931
Unchecked Ki = 73.2 nM 7.13 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 73.2 nM 7.13 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 140.7 nM 6.85 Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane ... 21899931
ATP-dependent translocase ABCB1 EC50 = 6090.0 nM 5.21 Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell a... 29287249
MIA PaCa-2 EC50 = 40000.0 nM 4.4 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay 29287249
Unchecked EC50 = 49000.0 nM 4.31 Cytotoxicity against mouse Kp02 cells after 48 hrs by MTT assay 29287249
Unchecked EC50 = 77000.0 nM 4.11 Cytotoxicity against mouse KCKO 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