Compound Detail
CHEMBL416561
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Basic Information
| ChEMBL ID | CHEMBL416561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODGTYAIFNCCEHW-JCGDXUMPSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
-1.58
ALogP
5
HBA
2
HBD
112.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 8.1 | 7.145 | 8.0 | 2 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.94 | 5.675 | 1160.0 | 2 |
| Beta-lactamase L1 CHEMBL3326 | IC50 | 4.14 | 4.14 | 72300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against TEM-1 (class A) beta-lactamase | 10230626 |
| Beta-lactamase TEM | IC50 | = | 650.0 | nM | 6.19 | Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine... | 14980686 |
| Beta-lactamase | IC50 | = | 1160.0 | nM | 5.94 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230626 |
| Beta-lactamase | IC50 | = | 3900.0 | nM | 5.41 | Beta-Lactamase inhibitory activity against represent active class C (P99) serine... | 14980686 |
| Beta-lactamase L1 | IC50 | = | 72300.0 | nM | 4.14 | Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) ... | 14980686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980686 | 10.1016/j.bmcl.2003.12.037 | Beta-lactamase TEM | 2 |
| 14980686 | 10.1016/j.bmcl.2003.12.037 | Beta-lactamase | 2 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Mus musculus | 2 |
| 14980686 | 10.1016/j.bmcl.2003.12.037 | Beta-lactamase L1 | 1 |
| 14980686 | 10.1016/j.bmcl.2003.12.037 | Metallo-beta-lactamase type 2 | 1 |
| 14980686 | 10.1016/j.bmcl.2003.12.037 | Staphylococcus aureus | 1 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Beta-lactamase TEM | 1 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Beta-lactamase | 1 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Escherichia coli | 1 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Serratia marcescens | 1 |
Data from ChEMBL 36 via Core Engine