Compound Detail
CHEMBL1234521
TIAMULIN 🧪 Phase II
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🧪 Phase II
C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1234521 |
| Name | TIAMULIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | UURAUHCOJAIIRQ-QGLSALSOSA-N |
4
Targets
7
Activities
3
Assay Types
7
PK Parameters
20
Publications
7
Known Names
Molecular Properties
493.8
MW (Da)
4.97
ALogP
6
HBA
1
HBD
66.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 4 meas. best 6.27
EC50 2 meas. best 6.5
Kd 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacterial 70S ribosome CHEMBL2363135 | Kd | 7.44 | 7.44 | 36.3 | 1 |
| Wolbachia CHEMBL4630676 | EC50 | 6.5 | 6.36 | 317.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.27 | 5.74 | 540.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 131.0 | mL.min-1.g-1 | Mus musculus |
| CL | 1342.63 | mL.min-1.g-1 | Rattus norvegicus |
| Fu | 0.26 | - | Mus musculus |
| Ka | 1.21 | 10^1/Ms | Staphylococcus aureus |
| Ka | 1.22 | 10^2/Ms | Staphylococcus aureus |
| T1/2 | 0.03083 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacterial 70S ribosome | Kd | = | 36.3 | nM | 7.44 | Binding affinity to Staphylococcus aureus ATCC 43300 50S ribosomal subunit asses... | 35430480 |
| Wolbachia | EC50 | = | 317.0 | nM | 6.5 | Antimicrobial activity against Wolbachia pipientis infected in Asian tiger mosqu... | 30730745 |
| Unchecked | IC50 | = | 540.0 | nM | 6.27 | Inhibition of P-gp ATPase activity in rat AS30-D/COL10 cell plasma membrane vesi... | 28675836 |
| Wolbachia | EC50 | = | 606.0 | nM | 6.22 | Antimicrobial activity against Wolbachia wMel infected in Drosophila melanogaste... | 30730745 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate i... | 33857737 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate p... | 36462445 |
| Unchecked | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of P-gp in rat AS30-D/COL10 cell plasma membrane vesicles assessed as... | 28675836 |
Literature References
Data from ChEMBL 36 via Core Engine