Compound Detail
CHEMBL66864
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Basic Information
| ChEMBL ID | CHEMBL66864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVGRHDQQJXAAAZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.45
ALogP
8
HBA
5
HBD
188.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.44 | 4.44 | 36400.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 16000.0 | nM | 4.8 | Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus ca... | 3184124 |
| L1210 | IC50 | = | 36400.0 | nM | 4.44 | Evaluated for cell growth inhibition of L1210 cells in cultures | 3184124 |
| Thymidylate synthase | IC50 | = | 44000.0 | nM | 4.36 | Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei | 3184124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3184124 | 10.1021/jm00119a018 | Trifunctional purine biosynthetic protein adenosine-3 | 3 |
| 3184124 | 10.1021/jm00119a018 | Dihydrofolate reductase | 2 |
| 3184124 | 10.1021/jm00119a018 | L1210 | 2 |
| 3184124 | 10.1021/jm00119a018 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine