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Compound Detail

CHEMBL215376

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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 CHEMBL215376
Phase Preclinical
Structure Type MOL
InChI Key SIIICDNNMDMWCI-YJNKXOJESA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
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
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

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

Activity Summary

Ki 7 meas. best 9.34
Kd 2 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.34 9.34 0.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Kd 9.06 8.805 0.9 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 9.02 9.02 1.0 1
Norepinephrine transporter
CHEMBL304
 Ki 8.55 8.55 2.8 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.2 7.825 6.3 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.54 7.54 29.2 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.49 7.49 32.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.46 nM 9.34 Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate 16908151
Sodium-dependent serotonin transporter Kd = 0.88 nM 9.06 Displacement of [125I]beta-CIT from human SERT in human platelet plasma membrane 17698848
Sodium-dependent dopamine transporter Ki = 0.96 nM 9.02 Displacement of [3H]beta-CIT from DAT in rat caudate homogenate 16908151
Sodium-dependent serotonin transporter Kd = 2.82 nM 8.55 Displacement of [125I]beta-CIT from human SERT in human platelet membrane in pre... 17698848
Norepinephrine transporter Ki = 2.8 nM 8.55 Displacement of [3H]nisoxetine from NET in rat cerebral cortex 16908151
Sodium-dependent dopamine transporter Ki = 6.34 nM 8.2 Binding affinity to DAT (unknown origin) 24262882
Sodium-dependent serotonin transporter Ki = 29.17 nM 7.54 Binding affinity to SERT (unknown origin) 24262882
Sodium-dependent noradrenaline transporter Ki = 32.77 nM 7.49 Binding affinity to NET (unknown origin) 24262882
Sodium-dependent dopamine transporter Ki = 35.48 nM 7.45 Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human H... 22300887

Literature References

PubMed DOI Target Context # Activities
17698848 10.1074/jbc.m704456200 Sodium-dependent serotonin transporter 3
16908151 10.1016/j.bmcl.2006.07.013 Sodium-dependent serotonin transporter 1
16908151 10.1016/j.bmcl.2006.07.013 Sodium-dependent dopamine transporter 1
16908151 10.1016/j.bmcl.2006.07.013 Monoamine transporters; serotonin & dopamine 1
16908151 10.1016/j.bmcl.2006.07.013 Monoamine transporters; Norepinephrine & serotonin 1
16908151 10.1016/j.bmcl.2006.07.013 Norepinephrine transporter 1
22300887 10.1016/j.bmc.2012.01.014 Sodium-dependent dopamine transporter 1
24262882 10.1016/j.bmc.2013.10.046 Sodium-dependent serotonin transporter 1
24262882 10.1016/j.bmc.2013.10.046 Sodium-dependent noradrenaline transporter 1
24262882 10.1016/j.bmc.2013.10.046 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine