Compound Detail
CHEMBL296373
EDATREXATE 🧪 Phase II
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🧪 Phase II
CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL296373 |
| Name | EDATREXATE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | FSIRXIHZBIXHKT-MHTVFEQDSA-N |
12
Targets
37
Activities
3
Assay Types
0
PK Parameters
20
Publications
7
Known Names
Molecular Properties
467.5
MW (Da)
1.37
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Activity Summary
IC50 31 meas. best 9.8
Ki 4 meas. best 6.08
EC50 2 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lacticaseibacillus casei CHEMBL613075 | IC50 | 9.8 | 7.4629 | 0.2 | 14 |
| L1210 CHEMBL386 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.59 | 8.475 | 2.6 | 2 |
| KB CHEMBL398 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.42 | 7.865 | 3.8 | 6 |
| P388 CHEMBL389 | IC50 | 8.37 | 7.865 | 4.3 | 2 |
| Colon 26 CHEMBL614466 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| MC-38 CHEMBL612821 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.83 | 7.4 | 14.8 | 2 |
| Mus musculus CHEMBL375 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | Ki | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine