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Compound Detail

CHEMBL6048972

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CNCC(Cc1ccccc1CO)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6048972
Phase Preclinical
Structure Type MOL
InChI Key BUZAYDYQPINNKR-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.88
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.72
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 0.42

Activity Summary

Ki 6 meas. best 9.0
IC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 9.0 8.325 1.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.6 8.095 2.5 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.26 7.66 5.5 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.77 6.5 170.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.92 4.87 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 1.0 nM 9.0 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 2.5 nM 8.6 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 5.5 nM 8.26 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Sodium-dependent noradrenaline transporter Ki = 22.6 nM 7.65 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 25.4 nM 7.59 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 86.2 nM 7.06 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Cytochrome P450 2D6 IC50 = 170.0 nM 6.77 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 2D6 IC50 = 590.0 nM 6.23 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15000.0 nM 4.82 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -

Data from ChEMBL 36 via Core Engine