SCHEMBL3600804

SCHEMBL3600804

O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc([N+](=O)[O-])o1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.69
MTOR P42345 1/20 0.68
IRAK1 P51617 1/20 0.68
IRAK4 Q9NWZ3 1/20 0.68
HSD17B10 Q99714 3/20 0.63
CASP1 P29466 1/20 0.63
CASP7 P55210 1/20 0.63
L3MBTL1 Q9Y468 1/20 0.63
KDM4E B2RXH2 4/20 0.62
MEN1 O00255 3/20 0.62
KMT2A Q03164 3/20 0.62
HTT P42858 2/20 0.62
TDP1 Q9NUW8 2/20 0.62
NPSR1 Q6W5P4 2/20 0.62
P2RX3 P56373 1/20 0.60
TSHR P16473 3/20 0.57
ALDH1A1 P00352 3/20 0.55
LMNA P02545 3/20 0.54
USP2 O75604 2/20 0.54
SMN1; SMN2 Q16637 2/20 0.54

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
SCHEMBL13500597 0.84 HSD17B10 (0.66) NPC1MTORIRAK1IRAK4HSD17B10
SCHEMBL29363239 0.81 IRAK4 (1.00) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL3600534 0.81 IRAK4 (1.00) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL19249754 0.80 IRAK4 (0.70) NPC1MTORIRAK1IRAK4HSD17B10
SCHEMBL6499836 0.77 KDM4E (0.74) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL6530642 0.77 KDM4E (1.00) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL3598210 0.76 OPRK1 (0.85) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL16261073 0.74 MTOR (0.74) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL3600001 0.74 MTOR (0.70) MTORIRAK1IRAK4HSD17B10CASP1
SCHEMBL21563983 0.74 TSHR (0.70) HSD17B10KDM4EKMT2ATSHRLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100048565-A1 BENZIMIDAZOLE DERIVATIVES FRENKEL ALEXANDER DAVID 2010-02-25 US disclosed
US-20100048565-A1 BENZIMIDAZOLE DERIVATIVES FRENKEL ALEXANDER DAVID 2010-02-25 US disclosed
US-20100048565-A1 BENZIMIDAZOLE DERIVATIVES FRENKEL ALEXANDER DAVID 2010-02-25 US disclosed
US-20100004237-A1 2-Amino-7,8-dihydro-6H-pyrido[4,3-D]pyrimidin-5-ones MACHAKEWSKI TIMOTHY D 2010-01-07 US disclosed
US-7635774-B2 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN INC. (US) 2009-12-22 US disclosed
US-7635774-B2 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN INC. (US) 2009-12-22 US disclosed
US-7635774-B2 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN INC. (US) 2009-12-22 US disclosed
US-20070037803-A1 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN SF, LLC (US) 2007-02-15 US disclosed
US-20070037803-A1 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN SF, LLC (US) 2007-02-15 US disclosed
US-20070037803-A1 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation AMGEN SF, LLC (US) 2007-02-15 US disclosed
US-7132438-B2 Benzimidazole derivatives AMGEN INC. (US) 2006-11-07 US disclosed
EP-1434579-A1 IMIDAZOLE DERIVATIVES AS ANTIINFLAMMATORY AGENTS Tularik Inc. (US) 2004-07-07 EP disclosed
US-20030144286-A1 Benzimidazole derivatives TULARIK, INC 2003-07-31 US disclosed
WO-2003030902-A1 IMIDAZOLE DERIVATES AS ANTI-INFLAMMATORY AGENTS TULARIK INC. (US) 2003-04-17 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 (4 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-20070037803-A1 2-Amino-imidazole derivatives; modulate the expression and/or function of proteins involved in inflammation, immune response regulation and cell proliferation IDO2, IRF2BP2, IRF3 NPC1 4428/4885MTOR 96/4885IRAK1 121/4885
US-20030144286-A1 Benzimidazole derivatives NFATC1, STAT1, IRF3 NPC1 3547/4885MTOR 160/4885IRAK1 87/4885
US-20100048565-A1 BENZIMIDAZOLE DERIVATIVES NFATC1, STAT1, IRF3 NPC1 3547/4885MTOR 160/4885IRAK1 87/4885
US-20100004237-A1 2-Amino-7,8-dihydro-6H-pyrido[4,3-D]pyrimidin-5-ones TYMP, TPMT, TYMS NPC1 2942/4885MTOR 2271/4885IRAK1 2227/4885

“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.