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Compound Detail

CHEMBL314424

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OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314424
Phase Preclinical
Structure Type MOL
InChI Key HPCHCQKXJNQWHO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.23
ALogP
4
HBA
1
HBD
29.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33F2N3O
MW 465.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.46 8.265 3.5 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.35 7.35 45.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.43 6.43 372.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.27 6.27 532.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.09 6.09 803.0 2
Transporter
CHEMBL6184
 Ki 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.45 nM 8.46 Displacement of [3H]WIN-35428 from DAT in rat striatum membrane 18774292
Sodium-dependent dopamine transporter Ki = 8.5 nM 8.07 Binding affinity against dopamine transporter was determined by the displacement... 12801223
Sigma non-opioid intracellular receptor 1 Ki = 45.0 nM 7.35 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 18774292
Sigma non-opioid intracellular receptor 1 Ki = 372.0 nM 6.43 Binding affinity against Sigma receptor type 1 was determined by the displacemen... 12801223
Norepinephrine transporter Ki = 532.0 nM 6.27 Displacement of [3H]nisoxetine from rat brain norepinephrine transporter 12801223
Sodium-dependent serotonin transporter Ki = 803.0 nM 6.09 Binding affinity against serotonin transporter by displacement of [3H]citalopram... 12801223
Sodium-dependent serotonin transporter Ki = 803.0 nM 6.09 Displacement of [3H]citalopram from SERT in rat brain stem membrane 18774292
Transporter Ki = 1250.0 nM 5.9 Displacement of [3H]nisoxetine from NET in rat frontal cortex membrane 18774292

Literature References

PubMed DOI Target Context # Activities
18774292 10.1016/j.bmcl.2008.08.065 Unchecked 3
12801223 10.1021/jm030008u Sodium-dependent dopamine transporter 1
12801223 10.1021/jm030008u Sodium-dependent serotonin transporter 1
12801223 10.1021/jm030008u Norepinephrine transporter 1
12801223 10.1021/jm030008u Monoamine transporters; serotonin & dopamine 1
12801223 10.1021/jm030008u Monoamine transporters; Norepininephrine & dopamine 1
12801223 10.1021/jm030008u Sigma non-opioid intracellular receptor 1 1
12801223 10.1021/jm030008u Sigma 2 receptor 1
12801223 10.1021/jm030008u Unchecked 1
12801223 10.1021/jm030008u No relevant target 1
18774292 10.1016/j.bmcl.2008.08.065 Sigma non-opioid intracellular receptor 1 1
18774292 10.1016/j.bmcl.2008.08.065 Transporter 1
18774292 10.1016/j.bmcl.2008.08.065 Sodium-dependent serotonin transporter 1
18774292 10.1016/j.bmcl.2008.08.065 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine