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Compound Detail

CHEMBL3323101

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CN1Cc2ccccc2C(c2ccc3[nH]ccc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323101
Phase Preclinical
Structure Type MOL
InChI Key AAHLCKVWZXFMPB-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
3.75
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2
MW 262.36
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 8.35
Ki 3 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.42 8.42 3.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.35 8.35 4.5 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.24 8.24 5.8 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.22 8.22 6.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.86 6.86 137.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.8 nM 8.42 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter IC50 = 4.5 nM 8.35 Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1... 25050161
Sodium-dependent noradrenaline transporter Ki = 5.8 nM 8.24 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter IC50 = 6.0 nM 8.22 Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1... 25050161
Sodium-dependent serotonin transporter Ki = 137.0 nM 6.86 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter IC50 = 170.0 nM 6.77 Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after ... 25050161

Literature References

PubMed DOI Target Context # Activities
25050161 10.1021/ml500053b Sodium-dependent noradrenaline transporter 1
25050161 10.1021/ml500053b Sodium-dependent dopamine transporter 1
25050161 10.1021/ml500053b Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine