Compound Detail
CHEMBL1650308
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COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N3CCOCC3)nc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL1650308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTQNXENPQFRJGI-BQYQJAHWSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
20
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 4 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.91 | 7.36 | 12.2 | 2 |
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 6.91 | 6.91 | 124.4 | 1 |
| HeLa CHEMBL399 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5590.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1629.15 | nM | Mus musculus |
| F | 29.0 | % | Mus musculus |
| Tmax | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.2 | nM | 7.91 | Inhibition of trimethoprim-sensitive Staphylococcus aureus DfrB type dihydrofola... | 19546364 |
| Dihydrofolate reductase | IC50 | = | 124.4 | nM | 6.91 | Inhibition of trimethoprim-resistant Staphylococcus aureus DfrB type dihydrofola... | 19546364 |
| Unchecked | IC50 | = | 153.6 | nM | 6.81 | Inhibition of trimethoprim-resistant Staphylococcus aureus Type S1 dihydrofolate... | 19546364 |
| HeLa | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HeLa cells | 19546364 |
Literature References
Data from ChEMBL 36 via Core Engine