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Compound Detail

CHEMBL5769554

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CNCC(Cc1ccccc1OC)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5769554
Phase Preclinical
Structure Type MOL
InChI Key MRAZBVXMLFFLEZ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.39
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO
MW 305.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.04

Activity Summary

Ki 6 meas. best 8.3
IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.3 8.145 5.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.23 8.07 5.9 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.7 7.54 20.2 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.72 6.72 190.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.48 5.48 3300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.33 5.33 4700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 5.0 nM 8.3 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 5.9 nM 8.23 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent noradrenaline transporter Ki = 10.3 nM 7.99 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 12.4 nM 7.91 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 20.2 nM 7.7 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Sodium-dependent dopamine transporter Ki = 41.8 nM 7.38 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Cytochrome P450 2D6 IC50 = 190.0 nM 6.72 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 3A4 IC50 = 3300.0 nM 5.48 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -

Data from ChEMBL 36 via Core Engine