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Compound Detail

CHEMBL149641

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Fc1ccccc1OC(c1ccccc1)C1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149641
Phase Preclinical
Structure Type MOL
InChI Key IRVFAMCTNGNNCP-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.95
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 C18H20FNO
MW 285.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.55

Activity Summary

Ki 6 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.38 8.04 4.2 3
Norepinephrine transporter
CHEMBL304
 Ki 7.65 7.515 22.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.28 6.28 520.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 4.2 nM 8.38 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Sodium-dependent serotonin transporter Ki = 6.3 nM 8.2 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Norepinephrine transporter Ki = 22.5 nM 7.65 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559
Sodium-dependent serotonin transporter Ki = 28.5 nM 7.54 Binding affinity to the serotonin transporter (SERT) measured by displacement of... 14640559
Norepinephrine transporter Ki = 41.4 nM 7.38 Binding affinity against norepinephrine transporter (NET) by displacement of [3H... 14640559
Sodium-dependent dopamine transporter Ki = 520.3 nM 6.28 Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-3... 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