Compound Detail
CHEMBL225071
RALTITREXED 💊 Approved Drug
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💊 Approved Drug
Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL225071 |
| Name | RALTITREXED |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | IVTVGDXNLFLDRM-HNNXBMFYSA-N |
| Therapeutic | ✓ Yes |
31
Targets
107
Activities
3
Assay Types
0
PK Parameters
20
Publications
5
Known Names
17
Indications
1
Mechanisms
Molecular Properties
458.5
MW (Da)
1.98
ALogP
7
HBA
4
HBD
152.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1996 |
| Availability | Unknown |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Thymidylate synthase inhibitor | INHIBITOR | Thymidylate synthase | ✓ | ✓ |
Indications
Neoplasms Carcinoma, Hepatocellular Carcinoma, Squamous Cell Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Liver Neoplasms Mesothelioma Adenoma, Bile Duct Esophageal Neoplasms Esophageal Neoplasms Nasopharyngeal Carcinoma Pancreatic Neoplasms Rectal Neoplasms Stomach Neoplasms Precursor Cell Lymphoblastic Leukemia-Lymphoma
ATC Classification
L01BA03
raltitrexed
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 105 meas. best 8.23
EC50 1 meas. best 6.72
Ki 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.23 | 7.945 | 5.9 | 10 |
| Reduced folate transporter CHEMBL4833 | IC50 | 8.2 | 8.2 | 6.3 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.2 | 7.4525 | 6.3 | 12 |
| L1210 CHEMBL386 | IC50 | 8.15 | 7.4067 | 7.0 | 3 |
| Thymidylate synthase CHEMBL1952 | IC50 | 8.05 | 6.2644 | 9.0 | 18 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.05 | 5.8033 | 9.0 | 3 |
| IGROV-1 CHEMBL613984 | IC50 | 7.9 | 7.8 | 12.6 | 4 |
| Folate receptor alpha CHEMBL2121 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 6.12 | 15.0 | 8 |
| Folate receptor beta CHEMBL5064 | IC50 | 7.66 | 6.895 | 22.0 | 4 |
| HCT-116 CHEMBL394 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Proton-coupled folate transporter CHEMBL1795188 | IC50 | 7.0 | 7.0 | 99.5 | 2 |
| R2 CHEMBL614385 | IC50 | 7.0 | 7.0 | 99.5 | 3 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| BJ CHEMBL614358 | EC50 | 6.72 | 6.72 | 192.0 | 1 |
| Thymidylate synthase CHEMBL3160 | Ki | 6.38 | 6.38 | 418.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.32 | 5.94 | 480.0 | 5 |
| Thymidylate synthase CHEMBL3160 | IC50 | 6.17 | 6.17 | 670.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Thymidylate synthase CHEMBL4341 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.89 | 5.455 | 1300.0 | 2 |
| Thymidylate synthase CHEMBL2555 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.33 | 5.33 | 4680.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 5.28 | 5.0343 | 5300.0 | 7 |
| HeLa CHEMBL399 | IC50 | 5.26 | 5.26 | 5510.0 | 1 |
| Thymidylate synthase CHEMBL5328 | IC50 | 5.1 | 5.0867 | 8000.0 | 3 |
| SGC-7901 CHEMBL614909 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.02 | 5.02 | 9520.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.96 | 4.93 | 10900.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 4.64 | 4.64 | 23000.0 | 2 |
| L1210 (RD1694) CHEMBL614713 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine