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Compound Detail

CHEMBL5992805

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CNC[C@H](c1ccc2ccccc2c1)[C@H](O)c1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5992805
Phase Preclinical
Structure Type MOL
InChI Key BWFVXYOMRCPBMK-NHCUHLMSSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.18
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
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 0.14

Activity Summary

IC50 6 meas. best 6.8
Ki 6 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.62 8.475 2.4 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.47 8.32 3.4 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.39 7.375 40.4 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.8 6.71 160.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.02 4.99 9600.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.82 4.74 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 2.4 nM 8.62 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 3.4 nM 8.47 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent noradrenaline transporter Ki = 4.7 nM 8.33 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 6.7 nM 8.17 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 40.4 nM 7.39 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Sodium-dependent dopamine transporter Ki = 43.8 nM 7.36 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Cytochrome P450 2D6 IC50 = 160.0 nM 6.8 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 2D6 IC50 = 240.0 nM 6.62 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 3A4 IC50 = 9600.0 nM 5.02 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 3A4 IC50 = 11000.0 nM 4.96 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
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... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22000.0 nM 4.66 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -

Data from ChEMBL 36 via Core Engine