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Compound Detail

CHEMBL27907

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O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27907
Phase Preclinical
Structure Type MOL
InChI Key RBFITAWVAXQBNB-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
4.68
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.44
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 C28H32N2O2
MW 428.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

Ki 6 meas. best 6.68
IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.68 6.68 210.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.68 6.68 208.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.48 6.48 329.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.89 5.89 1300.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.88 5.88 1310.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.52 5.52 2990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 208.0 nM 6.68 Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... 10585212
Sodium-dependent dopamine transporter Ki = 208.0 nM 6.68 Binding affinity towards dopamine transporter (DAT) 12657288
Sodium-dependent dopamine transporter Ki = 210.0 nM 6.68 Displacement of [125I]RTI55 from DAT 18393401
Sodium-dependent dopamine transporter IC50 = 329.0 nM 6.48 Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. 10585212
Sodium-dependent serotonin transporter Ki = 1300.0 nM 5.89 Displacement of [125I]RTI55 from SERT 18393401
Sodium-dependent serotonin transporter Ki = 1310.0 nM 5.88 Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... 10585212
Sodium-dependent serotonin transporter Ki = 1310.0 nM 5.88 Binding affinity towards rat serotonin transporter (SERT) 12657288
Sodium-dependent serotonin transporter IC50 = 2990.0 nM 5.52 Reuptake inhibition of [3H]-5-HT (5-HT) in rat. 10585212

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
18393401 10.1021/jm701270n Sodium-dependent dopamine transporter 1
18393401 10.1021/jm701270n Sodium-dependent serotonin transporter 1
18393401 10.1021/jm701270n Unchecked 1

Data from ChEMBL 36 via Core Engine