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Compound Detail

CHEMBL66068

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COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66068
Phase Preclinical
Structure Type MOL
InChI Key GPTFOAJWBIXTMY-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

371.2
MW (Da)
2.69
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18INO2
MW 371.22
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.59

Activity Summary

Ki 6 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.91 8.91 1.2 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.87 8.87 1.4 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.67 7.67 21.2 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.93 6.93 118.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.55 6.55 282.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.36 6.36 438.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.23 nM 8.91 Binding affinity to serotonin transporter (SERT) in membranes of cells selective... 15080991
Sodium-dependent serotonin transporter Ki = 1.35 nM 8.87 Binding affinity to serotonin transporter (SERT) in rat forebrain tissue 15080991
Sodium-dependent dopamine transporter Ki = 21.2 nM 7.67 Binding affinity to dopamine transporter (DAT) in rat forebrain tissue 15080991
Sodium-dependent noradrenaline transporter Ki = 118.0 nM 6.93 Binding affinity to norepinephrine (NE) transporter in membranes of cells select... 15080991
Norepinephrine transporter Ki = 282.0 nM 6.55 Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue 15080991
Sodium-dependent dopamine transporter Ki = 438.0 nM 6.36 Binding affinity to dopamine transporter in membranes of cells selectively expre... 15080991

Literature References

PubMed DOI Target Context # Activities
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent dopamine transporter 2
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent serotonin transporter 2
15080991 10.1016/j.bmcl.2004.02.043 Monoamine transporters; serotonin & dopamine 2
15080991 10.1016/j.bmcl.2004.02.043 Serotonin and norepinephrine transporters (SERT/NET) 2
15080991 10.1016/j.bmcl.2004.02.043 Norepinephrine transporter 1
15080991 10.1016/j.bmcl.2004.02.043 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine