Compound Detail
CHEMBL57444
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Basic Information
| ChEMBL ID | CHEMBL57444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTBQUEMZJXWQEI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
1.83
ALogP
7
HBA
5
HBD
181.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.54
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.37 | 5.37 | 4250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 290.0 | nM | 6.54 | Inhibition of growth of CCRF-CEM human leukemia cells(n=3) | 11960504 |
| Dihydrofolate reductase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of rh dihydrofolate reductase (DHFR) | 11960504 |
| Unchecked | EC50 | = | 4250.0 | nM | 5.37 | Inhibition of growth of R30dm (n=2) | 11960504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960504 | 10.1021/jm010575m | Dihydrofolate reductase | 2 |
| 11960504 | 10.1021/jm010575m | Thymidylate synthase | 2 |
| 11960504 | 10.1021/jm010575m | Folylpolyglutamate synthase, mitochondrial | 2 |
| 11960504 | 10.1021/jm010575m | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 11960504 | 10.1021/jm010575m | CCRF-CEM | 1 |
| 11960504 | 10.1021/jm010575m | Unchecked | 1 |
| 11960504 | 10.1021/jm010575m | R1 | 1 |
| 11960504 | 10.1021/jm010575m | R2 | 1 |
Data from ChEMBL 36 via Core Engine