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Compound Detail

CHEMBL152141

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Fc1cccc(OC(c2cccc(F)c2)C2CCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152141
Phase Preclinical
Structure Type MOL
InChI Key STYXBCSSCAAJQI-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.08
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
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 C18H19F2NO
MW 303.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

Ki 6 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.55 8.1133 2.8 3
Norepinephrine transporter
CHEMBL304
 Ki 7.76 7.325 17.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.95 6.95 112.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.8 nM 8.55 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 10.0 nM 8.0 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 16.1 nM 7.79 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Norepinephrine transporter Ki = 17.5 nM 7.76 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559
Sodium-dependent dopamine transporter Ki = 112.8 nM 6.95 Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-3... 14640559
Norepinephrine transporter Ki = 127.8 nM 6.89 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