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Compound Detail

CHEMBL242338

IODINE 2BETA-CARBOMETHOXY-3BETA-(4 IODOPHENYL)-TROPANE
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COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242338
Name IODINE 2BETA-CARBOMETHOXY-3BETA-(4 IODOPHENYL)-TROPANE
Phase Preclinical
Structure Type MOL
InChI Key SIIICDNNMDMWCI-KBXIAJHMSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
3.03
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem io-; -trop-

Extended Properties

Molecular Formula C16H20INO2
MW 385.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

Ki 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.4 8.31 4.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.4 8.225 4.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.0 7.735 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 4.0 nM 8.4 Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane 17446076
Sodium-dependent serotonin transporter Ki = 4.0 nM 8.4 Inhibition of [3H]SER uptake in human SERT expressed in COS1 cell membrane 17446076
Sodium-dependent serotonin transporter Ki = 6.0 nM 8.22 Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane 17446076
Sodium-dependent dopamine transporter Ki = 9.0 nM 8.05 Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 10.0 nM 8.0 Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane 17446076
Sodium-dependent noradrenaline transporter Ki = 34.0 nM 7.47 Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane 17446076

Literature References

PubMed DOI Target Context # Activities
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent dopamine transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent serotonin transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent noradrenaline transporter 2

Data from ChEMBL 36 via Core Engine