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Compound Detail

CHEMBL428706

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COC(=O)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428706
Phase Preclinical
Structure Type MOL
InChI Key GZWPHROGQGOESZ-HJWRWDBZSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
3.49
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20INO2
MW 397.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.19

Activity Summary

Ki 10 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 10.4 10.375 0.0 4
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.46 8.08 3.5 4
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.82 7.72 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.04 nM 10.4 Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in h... 14971892
Sodium-dependent serotonin transporter Ki = 0.04 nM 10.4 Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in h... 14971892
Sodium-dependent serotonin transporter Ki = 0.04 nM 10.4 Displacement of [3H]citalopram from SERT 16451060
Sodium-dependent serotonin transporter Ki = 0.05 nM 10.3 Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in h... 14971892
Sodium-dependent dopamine transporter Ki = 3.5 nM 8.46 In vitro binding affinity against human dopamine transporter in dog kidney cell ... 14971892
Sodium-dependent dopamine transporter Ki = 6.0 nM 8.22 Displacement of [123I]RTI-55 from DAT 16451060
Sodium-dependent dopamine transporter Ki = 15.0 nM 7.82 In vitro binding affinity against human dopamine transporter in dog kidney cell ... 14971892
Sodium-dependent dopamine transporter Ki = 15.0 nM 7.82 In vitro binding affinity against human dopamine transporter in dog kidney cell ... 14971892
Sodium-dependent noradrenaline transporter Ki = 15.0 nM 7.82 Displacement of [3H]nisoxetine from NET 16451060
Sodium-dependent noradrenaline transporter Ki = 24.0 nM 7.62 In vitro binding affinity against human norepinephrine transporter in human embr... 14971892

Literature References

PubMed DOI Target Context # Activities
14971892 10.1021/jm030384e Sodium-dependent serotonin transporter 3
14971892 10.1021/jm030384e Sodium-dependent dopamine transporter 3
14971892 10.1021/jm030384e Monoamine transporters; serotonin & dopamine 3
14971892 10.1021/jm030384e Sodium-dependent noradrenaline transporter 1
16451060 10.1021/jm050799v Sodium-dependent serotonin transporter 1
16451060 10.1021/jm050799v Monoamine transporters; serotonin & dopamine 1
16451060 10.1021/jm050799v Sodium-dependent noradrenaline transporter 1
16451060 10.1021/jm050799v Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine