SCHEMBL94872

SCHEMBL94872

Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCOC=O)C(=O)O)cc3)c2c(=O)[nH]1

nearest known ligand 0.77

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
GART P22102 9/20 0.77
TYMS P04818 7/20 0.77
FOLR1 P15328 7/20 0.77
SLC46A1 Q96NT5 7/20 0.77
SLC19A1 P41440 6/20 0.77
DHFR P00374 4/20 0.77
FOLR2 P14207 3/20 0.77
ATIC P31939 2/20 0.77
SHMT1 P34896 1/20 0.77
FRK P42685 1/20 0.77

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
SCHEMBL14665910 0.89 GART (0.81) GARTTYMSFOLR1SLC46A1SLC19A1
SCHEMBL15061080 0.88 TYMS (0.62) GARTTYMSFOLR1SLC46A1SLC19A1
SCHEMBL12932259 0.88 GART (0.77) GARTTYMSFOLR1SLC46A1SLC19A1
SCHEMBL16661582 0.88 TYMS (0.62) GARTTYMSFOLR1SLC46A1SLC19A1
SCHEMBL12232207 0.87 GART (0.83) GARTTYMSFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL209720 0.87 GART (1.00) GARTTYMSFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL7144918 0.87 GART (1.00) GARTTYMSFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL5959741 0.87 GART (1.00) GARTTYMSFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL1933381 0.86 GART (0.98) GARTTYMSFOLR1SLC46A1SLC19A1
SCHEMBL7144593 0.86 GART (0.88) GARTTYMSFOLR1SLC46A1SLC19A1

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
US-20150093398-A1 Methods and Compositions for Treating or Preventing Cancer MERCK SHARP & DOHME (US) 2015-04-02 US disclosed
US-20120058112-A1 ANTIBODIES MERCK SHARP & DOHME CORP. 2012-03-08 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120058112-A1 ANTIBODIES IGF1R, EGFR, ERBB3 GART 3886/4885TYMS 2310/4885FOLR1 260/4885
US-20150093398-A1 Methods and Compositions for Treating or Preventing Cancer BRCA1, VHL, TP53 GART 4677/4885TYMS 1341/4885FOLR1 227/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.