Compound Detail
CHEMBL126648
PLEVITREXED 🧪 Phase II
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🧪 Phase II
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL126648 |
| Name | PLEVITREXED |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | IEJSCSAMMLUINT-NRFANRHFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
5
Known Names
3
Indications
Molecular Properties
532.5
MW (Da)
2.06
ALogP
9
HBA
4
HBD
170.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Fallopian Tube Neoplasms Ovarian Neoplasms Peritoneal Neoplasms
Activity Summary
IC50 4 meas. best 8.85
Ki 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| L1210 CHEMBL386 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | Ki | = | 0.44 | nM | 9.36 | The compound was tested for inhibition of isolated thymidylate synthase partiall... | 10508430 |
| Thymidylate synthase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ... | 10508430 |
| L1210 | IC50 | = | 24.0 | nM | 7.62 | Growth inhibition of murine tumor L1210 cell line | 10508430 |
| L1210 (RD1694) | IC50 | = | 76.0 | nM | 7.12 | Tested for inhibition of cell growth in culture against murine tumor L1210:RD169... | 10508430 |
| L1210 (1565) | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of cell growth in culture against murine tumor L1210:1565 cell lines | 10508430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508430 | 10.1021/jm9803727 | L1210 | 2 |
| 10508430 | 10.1021/jm9803727 | L1210 (1565) | 2 |
| 10508430 | 10.1021/jm9803727 | L1210 (RD1694) | 2 |
| 10508430 | 10.1021/jm9803727 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine