Compound Detail
CHEMBL1673177
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COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2cnc(N3CCOCC3)nc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL1673177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTQNXENPQFRJGI-YIXADMSASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
2.85
ALogP
12
HBA
2
HBD
167.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.05 | 7.53 | 8.9 | 2 |
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 7.19 | 7.19 | 64.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8.9 | nM | 8.05 | Inhibition of trimethoprim-sensitive Staphylococcus aureus DfrB type dihydrofola... | 19546364 |
| Dihydrofolate reductase | IC50 | = | 64.4 | nM | 7.19 | Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofola... | 19546364 |
| Unchecked | IC50 | = | 98.0 | nM | 7.01 | Inhibition of trimethoprim-resistant Staphylococcus aureus Type S1 dihydrofolate... | 19546364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19546364 | 10.1128/aac.00377-09 | Staphylococcus aureus | 3 |
| 19546364 | 10.1128/aac.00377-09 | Unchecked | 2 |
| 19546364 | 10.1128/aac.00377-09 | Dihydrofolate reductase | 2 |
| 19546364 | 10.1128/aac.00377-09 | Staphylococcus epidermidis | 2 |
Data from ChEMBL 36 via Core Engine