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Compound Detail

CHEMBL4457961

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COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457961
Phase Preclinical
Structure Type MOL
InChI Key UORHUEYQEKFSIE-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.07
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26FNO
MW 327.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

Ki 3 meas. best 8.18
IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.18 8.18 6.6 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.94 6.94 115.0 1
Unchecked
CHEMBL612545
 Ki 6.92 6.92 120.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.26 6.26 553.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 6.6 nM 8.18 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 31129453
Sigma intracellular receptor 2 Ki = 115.0 nM 6.94 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 31129453
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H] ifenprodil from GluN2B/GluN1a (unknown origin) expressed in... 31129453
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 553.0 nM 6.26 Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by au... 31129453

Literature References

PubMed DOI Target Context # Activities
31129453 10.1016/j.ejmech.2019.05.034 Mus musculus 3
31129453 10.1016/j.ejmech.2019.05.034 ADMET 3
31129453 10.1016/j.ejmech.2019.05.034 Unchecked 3
31129453 10.1016/j.ejmech.2019.05.034 HepG2 2
31129453 10.1016/j.ejmech.2019.05.034 No relevant target 2
31129453 10.1016/j.ejmech.2019.05.034 Mu-type opioid receptor 2
31129453 10.1016/j.ejmech.2019.05.034 5-hydroxytryptamine receptor 1A 1
31129453 10.1016/j.ejmech.2019.05.034 Sodium-dependent dopamine transporter 1
31129453 10.1016/j.ejmech.2019.05.034 Cytochrome P450 2D6 1
31129453 10.1016/j.ejmech.2019.05.034 Histamine H1 receptor 1
31129453 10.1016/j.ejmech.2019.05.034 Alpha-1A adrenergic receptor 1
31129453 10.1016/j.ejmech.2019.05.034 5-hydroxytryptamine receptor 2B 1
31129453 10.1016/j.ejmech.2019.05.034 Sodium-dependent noradrenaline transporter 1
31129453 10.1016/j.ejmech.2019.05.034 Sodium-dependent serotonin transporter 1
31129453 10.1016/j.ejmech.2019.05.034 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31129453 10.1016/j.ejmech.2019.05.034 Kappa-type opioid receptor 1
31129453 10.1016/j.ejmech.2019.05.034 Delta-type opioid receptor 1
31129453 10.1016/j.ejmech.2019.05.034 Sigma intracellular receptor 2 1
31129453 10.1016/j.ejmech.2019.05.034 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine