SCHEMBL13645483

SCHEMBL13645483

[2H]C([2H])([2H])Oc1ccc2[nH]c(SCc3ncc(C)c([N+](=O)[O-])c3C)nc2c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRS3 P32247 2/20 0.54
HTT P42858 4/20 0.39
CYP2D6 P10635 9/20 0.39
CYP2C9 P11712 9/20 0.39
CYP2C19 P33261 9/20 0.39
CYP1A2 P05177 8/20 0.39
MAPT P10636 4/20 0.39
SMN1; SMN2 Q16637 4/20 0.39
ALDH1A1 P00352 3/20 0.39
HPGD P15428 2/20 0.39
NPSR1 Q6W5P4 1/20 0.39
CYP2E1 P05181 7/20 0.39
CYP2C8 P10632 7/20 0.39
CYP2B6 P20813 7/20 0.39
CYP3A4 P08684 7/20 0.39
NOS2 P35228 2/20 0.38
NOS3 P29474 1/20 0.38
NOS1 P29475 1/20 0.38
NPC1 O15118 4/20 0.37
RAB9A P51151 4/20 0.37

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
SCHEMBL1717505 0.94 BRS3 (0.61) BRS3HTTCYP2D6CYP2C9CYP2C19
Ufiprazole SCHEMBL3186458 0.84 BRS3 (0.71) BRS3HTTCYP2D6CYP2C9CYP2C19
Ufiprazole SCHEMBL3180530 0.84 BRS3 (0.76) BRS3HTTCYP2D6CYP2C9CYP2C19
SCHEMBL3185356 0.84 BRS3 (0.58) BRS3HTTCYP2D6CYP2C9CYP2C19
Ufiprazole SCHEMBL3170203 0.83 BRS3 (0.74) BRS3HTTCYP2D6CYP2C9CYP2C19
SCHEMBL13068890 0.80 BRS3 (0.70) BRS3HTTCYP2D6CYP2C9CYP2C19
SCHEMBL13645453 0.79 SENP1 (0.37) BRS3HTTCYP2D6CYP2C9CYP2C19
Ufiprazole SCHEMBL662986 0.78 BRS3 (0.84) BRS3HTTCYP2D6CYP2C9CYP2C19
Ufiprazole SCHEMBL29455226 0.78 BRS3 (0.84) BRS3HTTCYP2D6CYP2C9CYP2C19
SCHEMBL7851921 0.77 BRS3 (0.66) BRS3HTTCYP2D6CYP2C9CYP2C19

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-7598273-B2 Inhibitors of the gastric H+, K+-ATPase with enhanced therapeutic properties AUSPEX PHARMACEUTICALS, INC (US) 2009-10-06 US disclosed
US-20090215831-A1 INHIBITORS OF THE GASTRIC H+, K+-ATPASE WITH ENHANCED THERAPEUTIC PROPERTIES AUSPEX PHARMACEUTICALS, INC. (US) 2009-08-27 US disclosed
US-20090209592-A1 INHIBITORS OF THE GASTRIC H+, K+-ATPASE WITH ENHANCED THERAPEUTIC PROPERTIES AUSPEX PHARMACEUTICALS, INC. (US) 2009-08-20 US disclosed
US-20070082929-A1 Inhibitors of the gastric H+, K+-atpase with enhanced therapeutic properties AUSPEX PHARMACEUTICALS, INC. 2007-04-12 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 (3 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-20090209592-A1 INHIBITORS OF THE GASTRIC H+, K+-ATPASE WITH ENHANCED THERAPEUTIC PROPERTIES ATP4A, ATP6V1G1, ATP6V1E1 BRS3 2346/4885HTT 1388/4885CYP2D6 757/4885
US-20070082929-A1 Inhibitors of the gastric H+, K+-atpase with enhanced therapeutic properties ATP4A, ATP6V1G1, ATP6V1E1 BRS3 2346/4885HTT 1388/4885CYP2D6 757/4885
US-20090215831-A1 INHIBITORS OF THE GASTRIC H+, K+-ATPASE WITH ENHANCED THERAPEUTIC PROPERTIES ATP4A, ATP6V1G1, ATP6V1E1 BRS3 2346/4885HTT 1388/4885CYP2D6 757/4885

“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.