Compound Detail
CHEMBL60639
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Basic Information
| ChEMBL ID | CHEMBL60639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZADSRPQWMYEEU-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.39
ALogP
7
HBA
5
HBD
181.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.54
IC50 4 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 7.54 | 7.54 | 29.2 | 1 |
| R30dm-CCRF-CEM CHEMBL614143 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| R2 CHEMBL614385 | EC50 | 6.37 | 6.37 | 430.0 | 1 |
| R1 CHEMBL614383 | EC50 | 6.16 | 6.16 | 685.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 29.2 | nM | 7.54 | Inhibition of growth of CCRF-CEM human leukemia cells (n=2) | 11960504 |
| R30dm-CCRF-CEM | EC50 | = | 220.0 | nM | 6.66 | Inhibition of growth of R30dm cell lines | 11960504 |
| Dihydrofolate reductase | IC50 | = | 420.0 | nM | 6.38 | Inhibition of rh dihydrofolate reductase (DHFR) | 11960504 |
| R2 | EC50 | = | 430.0 | nM | 6.37 | Inhibition of growth of R2 cell lines | 11960504 |
| R1 | EC50 | = | 685.0 | nM | 6.16 | Inhibition of growth of R1 cell lines | 11960504 |
| Dihydrofolate reductase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Escherichia coli dihydrofolate reductase (DHFR) | 11960504 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of Toxoplasma gondii dihydrofolate reductase (DHFR) | 11960504 |
| Thymidylate synthase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Escherichia coli thymidylate synthase (TS) | 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 | Dihydrofolate reductase | 2 |
| 11960504 | 10.1021/jm010575m | A549 | 1 |
| 11960504 | 10.1021/jm010575m | MDA-N | 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 | NCI-H460 | 1 |
| 11960504 | 10.1021/jm010575m | OVCAR-5 | 1 |
| 11960504 | 10.1021/jm010575m | Unchecked | 1 |
| 11960504 | 10.1021/jm010575m | R2 | 1 |
| 11960504 | 10.1021/jm010575m | R1 | 1 |
| 11960504 | 10.1021/jm010575m | R30dm-CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine