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Compound Detail

CHEMBL153093

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N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153093
Phase Preclinical
Structure Type MOL
InChI Key UPOLKOFRKCTCHD-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.68
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O
MW 292.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.71

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.0 8.9 1.0 3
Norepinephrine transporter
CHEMBL304
 Ki 7.06 6.905 86.9 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.96 6.96 110.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.0 nM 9.0 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 1.4 nM 8.85 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 1.4 nM 8.85 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Norepinephrine transporter Ki = 86.9 nM 7.06 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559
Sodium-dependent dopamine transporter Ki = 110.5 nM 6.96 Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-3... 14640559
Norepinephrine transporter Ki = 179.9 nM 6.75 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559

Literature References

PubMed DOI Target Context # Activities
14640559 10.1021/jm0309349 5-hydroxytryptamine receptor 1A 3
14640559 10.1021/jm0309349 5-hydroxytryptamine receptor 2A 3
14640559 10.1021/jm0309349 Sodium-dependent serotonin transporter 3
14640559 10.1021/jm0309349 Norepinephrine transporter 2
14640559 10.1021/jm0309349 Sodium-dependent dopamine transporter 2
14640559 10.1021/jm0309349 Monoamine transporters; Norepinephrine & serotonin 2

Data from ChEMBL 36 via Core Engine