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Compound Detail

CHEMBL4575948

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FC(CCN1CCc2ccccc2CC1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575948
Phase Preclinical
Structure Type MOL
InChI Key CXVLJOUFQITMLT-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.06
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN
MW 297.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.62

Activity Summary

Ki 4 meas. best 8.1
IC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 Ki 7.52 7.52 30.0 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.32 7.32 48.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.39 6.39 406.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.93 5.93 1183.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 8.0 nM 8.1 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 31129453
Unchecked Ki = 30.0 nM 7.52 Displacement of [3H] ifenprodil from GluN2B/GluN1a (unknown origin) expressed in... 31129453
Sigma intracellular receptor 2 Ki = 48.0 nM 7.32 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 31129453
Mu-type opioid receptor Ki = 406.0 nM 6.39 Displacement of [3H]DAMGO from human MOR expressed in CHO-K1 cells membranes aft... 31129453
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1183.0 nM 5.93 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 ADMET 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 Unchecked 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