Compound Detail
CHEMBL222913
CEFTIOFUR 🧪 Phase II
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🧪 Phase II
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1
Basic Information
| ChEMBL ID | CHEMBL222913 |
| Name | CEFTIOFUR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZBHXIWJRIFEVQY-IHMPYVIRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
3
Known Names
1
Mechanisms
Molecular Properties
523.6
MW (Da)
0.98
ALogP
12
HBA
3
HBD
177.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Bacterial penicillin-binding protein inhibitor | INHIBITOR | Bacterial penicillin-binding protein | ✓ | ✓ |
Activity Summary
IC50 1 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Organic anion transporter 3 CHEMBL2073672 | IC50 | 4.45 | 4.45 | 35700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Organic anion transporter 3 | IC50 | = | 35700.0 | nM | 4.45 | Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluore... | 23344796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17043131 | 10.1128/aac.00600-06 | Salmonella typhimurium | 44 |
| 18936192 | 10.1128/aac.00886-08 | Escherichia coli | 8 |
| 19901088 | 10.1128/aac.00310-09 | Escherichia coli | 5 |
| 23344796 | 10.1124/dmd.112.049569 | Organic anion transporter 3 | 5 |
| 18936192 | 10.1128/aac.00886-08 | Klebsiella pneumoniae | 2 |
| 19029319 | 10.1128/aac.01312-08 | Escherichia coli | 2 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] A | 1 |
| 19901088 | 10.1128/aac.00310-09 | Salmonella enterica | 1 |
| 20100875 | 10.1128/aac.01361-09 | Escherichia coli | 1 |
| 18936192 | 10.1128/aac.00886-08 | Citrobacter freundii | 1 |
| 19029319 | 10.1128/aac.01312-08 | Edwardsiella ictaluri | 1 |
| 19398647 | 10.1128/aac.01353-08 | Escherichia coli | 1 |
| 23344796 | 10.1124/dmd.112.049569 | Solute carrier family 22 member 6 | 1 |
Data from ChEMBL 36 via Core Engine