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Compound Detail

CHEMBL4541206

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CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541206
Phase Preclinical
Structure Type MOL
InChI Key RSVBTLSIVBWMNF-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.52
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.50

Activity Summary

Ki 4 meas. best 8.22
EC50 2 meas. best 7.85
IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.22 8.22 6.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.15 8.15 7.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 7.85 7.85 14.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.4 6.4 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HE... 31743642
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK29... 33064947
Mu-type opioid receptor Ki = 7.0 nM 8.15 Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incu... 31743642
Mu-type opioid receptor Ki = 7.0 nM 8.15 Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incu... 33064947
Mu-type opioid receptor EC50 = 14.0 nM 7.85 Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation o... 31743642
Mu-type opioid receptor EC50 = 14.0 nM 7.85 Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation o... 33064947
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 400.0 nM 6.4 Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channe... 31743642
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 400.0 nM 6.4 Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by wh... 33064947

Literature References

PubMed DOI Target Context # Activities
31743642 10.1021/acs.jmedchem.9b01256 Mu-type opioid receptor 3
33064947 10.1021/acs.jmedchem.0c01127 Mu-type opioid receptor 3
31743642 10.1021/acs.jmedchem.9b01256 Sigma non-opioid intracellular receptor 1 1
31743642 10.1021/acs.jmedchem.9b01256 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31743642 10.1021/acs.jmedchem.9b01256 Alpha-1A adrenergic receptor 1
33064947 10.1021/acs.jmedchem.0c01127 Alpha-1A adrenergic receptor 1
33064947 10.1021/acs.jmedchem.0c01127 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33064947 10.1021/acs.jmedchem.0c01127 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine