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Compound Detail

CHEMBL3323104

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CN1Cc2ccccc2C(c2ccc3[nH]ncc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323104
Phase Preclinical
Structure Type MOL
InChI Key JRUNWUCFSINWFW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
3.14
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.73
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 C17H17N3
MW 263.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 7.96
Ki 3 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.96 7.96 11.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.94 7.94 11.5 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.64 7.64 23.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.53 7.53 29.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.75 6.75 180.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 11.0 nM 7.96 Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in... 25050161
Sodium-dependent noradrenaline transporter Ki = 11.5 nM 7.94 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in... 25050161
Sodium-dependent dopamine transporter Ki = 29.4 nM 7.53 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter Ki = 180.0 nM 6.75 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent serotonin transporter IC50 = 260.0 nM 6.58 Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i... 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