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Raltitrexed

Raltitrexed

SCHEMBL4954885

Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1.Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1

nearest known ligand 0.88

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

TYMS

The experimentally established mechanism targets of Raltitrexed. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TYMS known ✓ P04818 8/20 0.88
▸ DHFR P00374 1/20 0.88
▸ FOLR2 P14207 1/20 0.88
▸ FOLR1 P15328 1/20 0.88
▸ SLC19A1 P41440 1/20 0.88
▸ EHMT2 Q96KQ7 1/20 0.88
▸ SLC46A1 Q96NT5 1/20 0.88

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Raltitrexed SCHEMBL16766843 0.95 TYMS (0.78) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL7439 0.95 TYMS (0.78) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL29454789 0.95 TYMS (0.78) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL13959 0.94 TYMS (1.00) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL29490413 0.94 TYMS (1.00) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL6240639 0.94 TYMS (1.00) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL12078376 0.94 TYMS (1.00) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL7438 0.94 TYMS (1.00) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL16583752 0.93 TYMS (0.98) TYMSDHFRFOLR2FOLR1SLC19A1
Raltitrexed SCHEMBL21248507 0.93 TYMS (0.98) TYMSDHFRFOLR2FOLR1SLC19A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008124927-A1 SIRNA AGAINST THYMIDYLATE SYNTHASE AND USES THEREOF IN CANCER TREATMENT REGIMENS VINCENT RESEARCH & CONSULTING INC. (CA) 2008-10-23 — — WO disclosed