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Pemetrexed

Pemetrexed

SCHEMBL5333210

Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+].[Na+].[Na+]

nearest known ligand 0.78

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

DHFRGARTTYMSthyA

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

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ TYMS known ✓ P04818 5/20 0.78
▸ GART known ✓ P22102 10/20 0.58
▸ DHFR known ✓ P00374 6/20 0.58
▸ FOLR1 P15328 4/20 0.58
▸ SLC46A1 Q96NT5 4/20 0.58
▸ FOLR2 P14207 3/20 0.58
▸ SLC19A1 P41440 3/20 0.58
▸ ATIC P31939 2/20 0.58
▸ SHMT1 P34896 1/20 0.58
▸ FRK P42685 1/20 0.58
▸ LMNA P02545 1/20 0.42

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
Pemetrexed SCHEMBL1651788 1.00 TYMS (0.78) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL18348 1.00 TYMS (0.78) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL2037608 0.99 TYMS (0.77) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL21599244 0.99 TYMS (0.77) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL1934530 0.99 TYMS (0.77) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL135815 0.99 TYMS (0.77) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL15649196 0.98 TYMS (0.75) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL2268170 0.94 TYMS (0.70) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL4987130 0.94 TYMS (0.69) TYMSGARTDHFRFOLR1SLC46A1
Pemetrexed SCHEMBL1271410 0.92 TYMS (0.68) TYMSGARTDHFRFOLR1SLC46A1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2007149103-A2 VASCULAR TISSUE ENHANCEMENT AND SELECTIVE DESTRUCTION OF CANCEROUS CELLULAR TISSUE KAISER DANIEL E (US) 2007-12-27 — — WO claimed
US-20050214208-A1 Antibodies that immunospecifically bind to TRAIL receptors HUMAN GENOME SCIENCES, INC. (US) 2005-09-29 — — US disclosed