Compound Detail
CHEMBL159052
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NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
Basic Information
| ChEMBL ID | CHEMBL159052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGKAPLMXNSTCCA-UHFFFAOYSA-N |
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.3
MW (Da)
6.30
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.43
Ki 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 8.7 | 8.54 | 2.0 | 5 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 6.43 | 5.4883 | 370.0 | 6 |
| KB CHEMBL398 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| BC CHEMBL613535 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736247 | 10.1021/jm030165t | Bifunctional dihydrofolate reductase-thymidylate synthase | 15 |
| 14736247 | 10.1021/jm030165t | Vero | 5 |
| 14736247 | 10.1021/jm030165t | KB | 4 |
| 14736247 | 10.1021/jm030165t | BC | 3 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine