SCHEMBL5413333

SCHEMBL5413333

CNc1nc([S+](C)[O-])nc(NC)c1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 4/20 0.41
▸ POLB P06746 2/20 0.41
▸ GALR2 O43603 1/20 0.41
▸ MAPT P10636 3/20 0.38
▸ RAB9A P51151 3/20 0.38
▸ NPC1 O15118 2/20 0.38
▸ KMT2A Q03164 4/20 0.35
▸ MEN1 O00255 3/20 0.35
▸ TDP1 Q9NUW8 2/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ GABBR2 O75899 1/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ GABBR1 Q9UBS5 1/20 0.33
▸ HPGD P15428 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.30
▸ MAPK1 P28482 1/20 0.30
▸ OPRD1 P41143 1/20 0.30
▸ OPRK1 P41145 1/20 0.30

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
SCHEMBL5405453 0.89 MAPT (0.49) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL5413310 0.86 LMNA (0.34) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL10916223 0.73 PKM (0.35) LMNAMAPTRAB9ANPC1KMT2A
SCHEMBL5405499 0.72 KMT2A (0.59) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL16094185 0.71 RXRA (0.34) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL16094186 0.71 RXRA (0.34) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL11749815 0.67 DPP4 (0.44) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL5407960 0.67 CYP1A2 (0.30) CYP1A2
SCHEMBL14836661 0.67 LMNA (0.41) LMNAPOLBGALR2MAPTRAB9A
SCHEMBL12064867 0.66 DPP4 (0.43) LMNAPOLBGALR2MAPTRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7166599-B2 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-01-23 — — US disclosed
US-20050090486-A1 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA KG (DE) 2005-04-28 — — US disclosed
EP-1453516-A2 NOVEL TRI-SUBSTITUTED PYRIMIDINES, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-09-08 — — EP disclosed
US-20030134838-A1 Trisubstituted pyrimidines BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-07-17 — — US disclosed
WO-2003032994-A2 NOVEL TRI-SUBSTITUTED PYRIMIDINES, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-04-24 — — WO 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-20030134838-A1 Trisubstituted pyrimidines APP, PSEN1, BACE1 LMNA 2087/4885POLB 1630/4885GALR2 1568/4885
US-20050090486-A1 Trisubstituted pyrimidines APP, BACE1, PSEN1 LMNA 1618/4885POLB 1148/4885GALR2 3344/4885

“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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