Compound Detail
CHEMBL56611
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Basic Information
| ChEMBL ID | CHEMBL56611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVHWBCAOBMPKIN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.78
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 25.0 | nM | 7.6 | Inhibitory effect against recombinant human thymidylate synthase | 7783121 |
| L1210 | IC50 | = | 1000.0 | nM | 6.0 | Compound is screened for cell growth inhibition against L1210 murine leukemia tu... | 7783121 |
| CCRF-CEM | IC50 | = | 3000.0 | nM | 5.52 | Compound is screened for cell growth inhibition against CCRF-CEM cell line, a hu... | 7783121 |
| GC3/MTK- | IC50 | = | 6500.0 | nM | 5.19 | Compound is screened for cell growth inhibition against GC3/MTK-cell line, a hum... | 7783121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783121 | 10.1021/jm00011a009 | Thymidylate synthase | 1 |
| 7783121 | 10.1021/jm00011a009 | L1210 | 1 |
| 7783121 | 10.1021/jm00011a009 | CCRF-CEM | 1 |
| 7783121 | 10.1021/jm00011a009 | GC3/MTK- | 1 |
| 7783121 | 10.1021/jm00011a009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine