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Compound Detail

CHEMBL5893791

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CNCC(Cc1ccccc1C)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5893791
Phase Preclinical
Structure Type MOL
InChI Key GIXNEGGWWYHJGX-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
4.69
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N
MW 289.42
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 6.77
Ki 6 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.51 8.365 3.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.11 8.005 7.8 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.46 7.355 34.3 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.77 6.715 170.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.21 5.15 6200.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.08 5.04 8400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 3.1 nM 8.51 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent noradrenaline transporter Ki = 6.0 nM 8.22 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 7.8 nM 8.11 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent serotonin transporter Ki = 12.6 nM 7.9 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 34.3 nM 7.46 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Sodium-dependent dopamine transporter Ki = 56.8 nM 7.25 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 = 220.0 nM 6.66 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6200.0 nM 5.21 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8200.0 nM 5.09 Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... -
Cytochrome P450 3A4 IC50 = 8400.0 nM 5.08 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 3A4 IC50 = 9900.0 nM 5.0 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -

Data from ChEMBL 36 via Core Engine