Compound Detail
CHEMBL508583
TRODUSQUEMINE 🧪 Phase II
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🧪 Phase II
CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL508583 |
| Name | TRODUSQUEMINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | WUJVPODXELZABP-FWJXURDUSA-N |
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
3
Known Names
1
Indications
Molecular Properties
685.1
MW (Da)
5.53
ALogP
8
HBA
6
HBD
145.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Obesity
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.0 | 5.978 | 1000.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.3 | 10^5/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant PTP1B | 21193311 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of full length PTP1B (unknown origin) after 30 mins by ELISA | 25921264 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of full length PTP1B (unknown origin) by ELISA | 32255628 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherich... | 34460246 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of PTP1B | 21420867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37433124 | 10.1021/acs.jmedchem.3c00182 | Lipid bilayer | 13 |
| 37433124 | 10.1021/acs.jmedchem.3c00182 | SH-SY5Y | 2 |
| 10843574 | 10.1021/np990514f | Staphylococcus aureus | 1 |
| 10843574 | 10.1021/np990514f | Escherichia coli | 1 |
| 10843574 | 10.1021/np990514f | Pseudomonas aeruginosa | 1 |
| 10843574 | 10.1021/np990514f | Candida albicans | 1 |
| 21193311 | 10.1016/j.bmcl.2010.11.117 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21420867 | 10.1016/j.bmc.2011.02.047 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 25921264 | 10.1016/j.bmc.2015.03.075 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32255628 | 10.1021/acs.jnatprod.0c00070 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32597650 | 10.1021/acs.jnatprod.0c00313 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 34460246 | 10.1021/acs.jnatprod.1c00454 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine