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Compound Detail

CHEMBL286991

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Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286991
Phase Preclinical
Structure Type MOL
InChI Key DASHZBBQOARCMQ-QPJJXVBHSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.40
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30F2N2O
MW 448.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 9.05
Ki 6 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.05 8.105 0.9 6
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.05 9.05 0.9 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.29 7.29 51.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.87 6.555 135.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.87 6.87 135.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.9 nM 9.05 Binding affinity was determined at the dopamine transporter labeled with radioli... 9057857
Sodium-dependent dopamine transporter Ki = 0.9 nM 9.05 Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... 10585212
Sodium-dependent dopamine transporter Ki = 0.9 nM 9.05 Binding affinity towards dopamine transporter (DAT) 12657288
Sodium-dependent dopamine transporter Ki = 0.9 nM 9.05 Displacement of [125I]RTI55 from DAT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 1.82 nM 8.74 Reuptake inhibition was determined at the dopamine transporter labeled with radi... 9057857
Sodium-dependent dopamine transporter IC50 = 2.07 nM 8.68 Binding affinity was determined at the dopamine transporter labeled with radioli... 9057857
Sodium-dependent dopamine transporter IC50 = 11.0 nM 7.96 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... 9057857
Sodium-dependent dopamine transporter IC50 = 11.0 nM 7.96 Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. 10585212
Sigma non-opioid intracellular receptor 1 IC50 = 51.0 nM 7.29 Sigma receptor binding was determined by labeling with radioligand [3H](+)-penta... 9057857
Sodium-dependent serotonin transporter IC50 = 135.0 nM 6.87 Binding affinity was determined at the Serotonin transporter labeled with radiol... 9057857
Sodium-dependent serotonin transporter Ki = 135.0 nM 6.87 Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... 10585212
Sodium-dependent serotonin transporter Ki = 135.0 nM 6.87 Binding affinity towards rat serotonin transporter (SERT) 12657288
Sodium-dependent serotonin transporter Ki = 135.0 nM 6.87 Displacement of [125I]RTI55 from SERT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 576.0 nM 6.24 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... 9057857
Sodium-dependent serotonin transporter IC50 = 576.0 nM 6.24 Reuptake inhibition of [3H]-5-HT (5-HT) in rat. 10585212

Literature References

PubMed DOI Target Context # Activities
9057857 10.1021/jm9606599 Sodium-dependent dopamine transporter 6
11931612 10.1021/jm011007+ Sodium-dependent dopamine transporter 6
11931612 10.1021/jm011007+ Sodium-dependent serotonin transporter 3
9057857 10.1021/jm9606599 Monoamine transporters; serotonin & dopamine 2
10585212 10.1021/jm990291q Sodium-dependent dopamine transporter 2
10585212 10.1021/jm990291q Sodium-dependent serotonin transporter 2
10585212 10.1021/jm990291q Monoamine transporters; serotonin & dopamine 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9057857 10.1021/jm9606599 Sodium-dependent serotonin transporter 1
9057857 10.1021/jm9606599 Sigma non-opioid intracellular receptor 1 1
12657288 10.1016/s0960-894x(03)00108-2 Sodium-dependent dopamine transporter 1
12657288 10.1016/s0960-894x(03)00108-2 Sodium-dependent serotonin transporter 1
12657288 10.1016/s0960-894x(03)00108-2 Monoamine transporters; serotonin & dopamine 1
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent dopamine transporter 1
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent serotonin transporter 1
17127069 10.1016/j.bmc.2006.09.070 Unchecked 1

Data from ChEMBL 36 via Core Engine