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Compound Detail

CHEMBL3323102

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CN1Cc2ccccc2C(c2ccc3cc[nH]c3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323102
Phase Preclinical
Structure Type MOL
InChI Key CUFCKDTWFRBJEK-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 0.03

Activity Summary

IC50 3 meas. best 8.19
Ki 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.19 8.19 6.4 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.17 8.17 6.7 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.06 8.06 8.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.92 7.92 12.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.86 7.86 13.9 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.7 7.7 19.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 6.4 nM 8.19 Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i... 25050161
Sodium-dependent noradrenaline transporter Ki = 6.7 nM 8.17 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent noradrenaline transporter IC50 = 8.8 nM 8.06 Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in... 25050161
Sodium-dependent dopamine transporter IC50 = 12.0 nM 7.92 Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in... 25050161
Sodium-dependent serotonin transporter Ki = 13.9 nM 7.86 Binding Assay: In order to evaluate the relative affinity of the various compoun... -
Sodium-dependent dopamine transporter Ki = 19.8 nM 7.7 Binding Assay: In order to evaluate the relative affinity of the various compoun... -

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