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Compound Detail

CHEMBL417660

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

Basic Information

ChEMBL ID CHEMBL417660
Phase Preclinical
Structure Type MOL
InChI Key FRNMVZXBCHKPGE-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.81
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F2N2O2
MW 466.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

Ki 6 meas. best 8.68
IC50 2 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.68 8.6767 2.1 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.25 8.25 5.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.16 7.16 69.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.93 6.9233 117.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.1 nM 8.68 Binding affinity towards dopamine transporter (DAT) 12657288
Sodium-dependent dopamine transporter Ki = 2.1 nM 8.68 Binding affinity for dopamine transporter 11882001
Sodium-dependent dopamine transporter Ki = 2.14 nM 8.67 Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... 10585212
Sodium-dependent dopamine transporter IC50 = 5.57 nM 8.25 Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. 10585212
Sodium-dependent serotonin transporter IC50 = 69.0 nM 7.16 Reuptake inhibition of [3H]-5-HT (5-HT) in rat. 10585212
Sodium-dependent serotonin transporter Ki = 117.0 nM 6.93 Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... 10585212
Sodium-dependent serotonin transporter Ki = 120.0 nM 6.92 Binding affinity towards rat serotonin transporter (SERT) 12657288
Sodium-dependent serotonin transporter Ki = 120.0 nM 6.92 Binding affinity for serotonin transporter 11882001

Literature References

PubMed DOI Target Context # Activities
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
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
11882001 10.1021/jm010430f Sodium-dependent dopamine transporter 1
11882001 10.1021/jm010430f Sodium-dependent serotonin transporter 1
11882001 10.1021/jm010430f Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine