Compound Detail
CHEMBL56977
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Basic Information
| ChEMBL ID | CHEMBL56977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMJCIHFHJWNKIN-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.78
ALogP
7
HBA
5
HBD
181.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
EC50 4 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 7.45 | 7.45 | 35.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| R2 CHEMBL614385 | EC50 | 6.05 | 6.05 | 890.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| R1 CHEMBL614383 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 35.5 | nM | 7.45 | Inhibition of growth of CCRF-CEM human leukemia cells (n=2) | 11960504 |
| Unchecked | EC50 | = | 50.0 | nM | 7.3 | Inhibition of growth of R30dm (n=2) | 11960504 |
| Dihydrofolate reductase | IC50 | = | 220.0 | nM | 6.66 | Inhibition of rh dihydrofolate reductase (DHFR) | 11960504 |
| Dihydrofolate reductase | IC50 | = | 440.0 | nM | 6.36 | Inhibition of Escherichia coli dihydrofolate reductase (DHFR) | 11960504 |
| R2 | EC50 | = | 890.0 | nM | 6.05 | Inhibition of growth of R2(n=2) | 11960504 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Toxoplasma gondii dihydrofolate reductase (DHFR) | 11960504 |
| R1 | EC50 | = | 2100.0 | nM | 5.68 | Inhibition of growth of R1(n=2) | 11960504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960504 | 10.1021/jm010575m | Thymidylate synthase | 2 |
| 11960504 | 10.1021/jm010575m | Folylpolyglutamate synthase, mitochondrial | 2 |
| 11960504 | 10.1021/jm010575m | CCRF-CEM | 2 |
| 11960504 | 10.1021/jm010575m | Unchecked | 2 |
| 11960504 | 10.1021/jm010575m | Dihydrofolate reductase | 2 |
| 11960504 | 10.1021/jm010575m | NCI-H460 | 1 |
| 11960504 | 10.1021/jm010575m | MDA-N | 1 |
| 11960504 | 10.1021/jm010575m | SR | 1 |
| 11960504 | 10.1021/jm010575m | RPMI-8226 | 1 |
| 11960504 | 10.1021/jm010575m | K562 | 1 |
| 11960504 | 10.1021/jm010575m | HL-60 | 1 |
| 11960504 | 10.1021/jm010575m | U-251 | 1 |
| 11960504 | 10.1021/jm010575m | SF-295 | 1 |
| 11960504 | 10.1021/jm010575m | SF-539 | 1 |
| 11960504 | 10.1021/jm010575m | SF-268 | 1 |
| 11960504 | 10.1021/jm010575m | NCI-H522 | 1 |
| 11960504 | 10.1021/jm010575m | A549 | 1 |
| 11960504 | 10.1021/jm010575m | OVCAR-5 | 1 |
| 11960504 | 10.1021/jm010575m | R2 | 1 |
| 11960504 | 10.1021/jm010575m | R1 | 1 |
Data from ChEMBL 36 via Core Engine