SCHEMBL13529596

SCHEMBL13529596

CCOP(=O)(OCC)[C@H](CCC(=O)O)NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1

nearest known ligand 0.72

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ TYMS P04818 11/20 0.72
▸ DHFR P00374 6/20 0.72
▸ FOLR1 P15328 6/20 0.72
▸ SLC46A1 Q96NT5 6/20 0.72
▸ SLC19A1 P41440 5/20 0.72
▸ GART P22102 5/20 0.72
▸ ATIC P31939 2/20 0.72
▸ FOLR2 P14207 2/20 0.72
▸ SHMT1 P34896 1/20 0.72
▸ FRK P42685 1/20 0.72

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
SCHEMBL14017870 0.93 TYMS (0.71) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL13814356 0.87 TYMS (0.74) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL12180576 0.86 TYMS (0.80) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL24413760 0.84 GART (0.84) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL15078861 0.84 GART (0.84) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL19758225 0.84 GART (0.87) TYMSDHFRFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL5959741 0.84 GART (1.00) TYMSDHFRFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL7144918 0.84 GART (1.00) TYMSDHFRFOLR1SLC46A1SLC19A1
Pemetrexed SCHEMBL209720 0.84 GART (1.00) TYMSDHFRFOLR1SLC46A1SLC19A1
SCHEMBL24413672 0.83 GART (0.85) TYMSDHFRFOLR1SLC46A1SLC19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS BOOJAMRA CONSTANTINE G 2010-01-28 — — US disclosed
US-20090156558-A1 PHOSPHONATE ANALOGS OF ANTIMETABOLITES FARDIS MARIA 2009-06-18 — — US disclosed
US-7452901-B2 Anti-cancer phosphonate analogs GILEAD SCIENCES, INC. (US) 2008-11-18 — — US disclosed
US-7452901-B2 Anti-cancer phosphonate analogs GILEAD SCIENCES, INC. (US) 2008-11-18 — — 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-20090156558-A1 PHOSPHONATE ANALOGS OF ANTIMETABOLITES TYMP, PHOSPHO1, PHPT1 TYMS 66/4885DHFR 373/4885FOLR1 146/4885
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS PIK3CA, PHOSPHO1, PTEN TYMS 107/4885DHFR 1399/4885FOLR1 289/4885

“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.

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