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Compound Detail

CHEMBL119477

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COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(I)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119477
Phase Preclinical
Structure Type MOL
InChI Key YQMIBUHKEVGVSE-RMKNXTFCSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

415.3
MW (Da)
3.39
ALogP
4
HBA
0
HBD
29.5
PSA (Ų)
0.55
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 C16H18INO2S
MW 415.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.43

Activity Summary

Ki 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 8.3 8.3 5.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.54 7.54 29.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.43 6.43 368.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 5.0 nM 8.3 Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transpo... 14505672
Norepinephrine transporter Ki = 5.0 nM 8.3 Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occ... 11909701
Sodium-dependent serotonin transporter Ki = 29.0 nM 7.54 Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of ... 14505672
Sodium-dependent serotonin transporter Ki = 29.0 nM 7.54 Inhibition of [3H]5-HT reuptake at serotonin transporter in rat mid brain 11909701
Sodium-dependent dopamine transporter Ki = 368.0 nM 6.43 Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat ... 14505672
Sodium-dependent dopamine transporter Ki = 368.0 nM 6.43 Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum 11909701

Literature References

PubMed DOI Target Context # Activities
14505672 10.1016/s0960-894x(03)00786-8 Unchecked 3
14505672 10.1016/s0960-894x(03)00786-8 No relevant target 2
14505672 10.1016/s0960-894x(03)00786-8 Sodium-dependent dopamine transporter 1
14505672 10.1016/s0960-894x(03)00786-8 Sodium-dependent serotonin transporter 1
14505672 10.1016/s0960-894x(03)00786-8 Norepinephrine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Sodium-dependent dopamine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Sodium-dependent serotonin transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Norepinephrine transporter 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; serotonin & dopamine 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; Norepininephrine & dopamine 1
11909701 10.1016/s0960-894x(02)00103-8 Monoamine transporters; Norepinephrine & serotonin 1

Data from ChEMBL 36 via Core Engine