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Compound Detail

CHEMBL3354882

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COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354882
Phase Preclinical
Structure Type MOL
InChI Key GWGRBNDXZUZCBZ-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.17
ALogP
4
HBA
0
HBD
26.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31FN2O2
MW 458.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.86

Activity Summary

Ki 8 meas. best 8.27
EC50 6 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.27 6.4625 5.3 4
Unchecked
CHEMBL612545
 Ki 8.27 8.27 5.3 3
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 EC50 6.68 6.68 210.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.28 6.28 530.8 1
MCF7
CHEMBL387
 EC50 4.75 4.715 17800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.54 4.54 28800.0 1
C6
CHEMBL614657
 EC50 4.12 4.12 76500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.34 nM 8.27 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 25462269
Unchecked Ki = 5.34 nM 8.27 Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence... 25462276
Unchecked Ki = 5.34 nM 8.27 Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane by competit... -
Sigma non-opioid intracellular receptor 1 Ki = 5.34 nM 8.27 Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain mem... 31536895
Unchecked EC50 = 210.0 nM 6.68 Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... 25462269
ATP-dependent translocase ABCB1 EC50 = 210.0 nM 6.68 Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM ass... 25462276
Sigma non-opioid intracellular receptor 1 Ki = 530.8 nM 6.28 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by compe... -
Sigma non-opioid intracellular receptor 1 Ki = 1390.0 nM 5.86 Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by sc... 25462269
Sigma non-opioid intracellular receptor 1 Ki = 1390.0 nM 5.86 Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain mem... 25462276
Sigma non-opioid intracellular receptor 1 Ki = 1390.0 nM 5.86 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m... -
MCF7 EC50 = 17800.0 nM 4.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... -
MCF7 EC50 = 20900.0 nM 4.68 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... -
NON-PROTEIN TARGET EC50 = 28800.0 nM 4.54 Antiproliferative activity against human DU145 cells assessed as reduction in ce... -
C6 EC50 = 76500.0 nM 4.12 Antiproliferative activity against rat C6 cells assessed as reduction in cell vi... -

Literature References

PubMed DOI Target Context # Activities
25462269 10.1016/j.ejmech.2014.10.082 Unchecked 3
- 10.1039/C5MD00079C Unchecked 3
- 10.1039/C5MD00079C Molecular identity unknown 3
25462276 10.1016/j.ejmech.2014.11.001 Unchecked 2
- 10.1039/C5MD00079C Sigma non-opioid intracellular receptor 1 2
- 10.1039/C5MD00079C MCF7 2
25462269 10.1016/j.ejmech.2014.10.082 Sigma non-opioid intracellular receptor 1 1
25462276 10.1016/j.ejmech.2014.11.001 ATP-dependent translocase ABCB1 1
25462276 10.1016/j.ejmech.2014.11.001 Sigma non-opioid intracellular receptor 1 1
- 10.1039/C5MD00079C NON-PROTEIN TARGET 1
- 10.1039/C5MD00079C C6 1
31536895 10.1016/j.ejmech.2019.111691 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine