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Compound Detail

CHEMBL160073

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Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160073
Phase Preclinical
Structure Type MOL
InChI Key DGCVIJKIYVPQOI-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.37
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F2N3O
MW 461.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.00

Activity Summary

IC50 6 meas. best 9.15
Ki 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.15 8.12 0.7 5
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.15 9.15 0.7 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.92 6.92 119.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.92 6.92 119.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.7 nM 9.15 Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m... 9057857
Sodium-dependent dopamine transporter Ki = 0.7 nM 9.15 Displacement of [125I]RTI55 from DAT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 1.86 nM 8.73 Reuptake inhibition was determined at the dopamine transporter labeled with radi... 9057857
Sodium-dependent dopamine transporter IC50 = 2.94 nM 8.53 Binding affinity was determined at the dopamine transporter labeled with radioli... 9057857
Sodium-dependent dopamine transporter IC50 = 13.0 nM 7.89 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... 9057857
Sodium-dependent serotonin transporter IC50 = 119.0 nM 6.92 Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ... 9057857
Sodium-dependent serotonin transporter Ki = 119.0 nM 6.92 Displacement of [125I]RTI55 from SERT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 506.0 nM 6.3 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... 9057857

Literature References

PubMed DOI Target Context # Activities
9057857 10.1021/jm9606599 Sodium-dependent dopamine transporter 6
9057857 10.1021/jm9606599 Monoamine transporters; serotonin & dopamine 2
9057857 10.1021/jm9606599 Sodium-dependent serotonin transporter 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