SCHEMBL9978747

SCHEMBL9978747

O=C(C=Cc1ccccc1)OC(=O)Oc1cc([N+](=O)[O-])ccc1-c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP1B1 Q16678 1/20 0.46
MAPT P10636 3/20 0.45
PTGDR2 Q9Y5Y4 1/20 0.45
MAOB P27338 2/20 0.44
BCHE P06276 1/20 0.43
TLR2 O60603 1/20 0.43
TLR1 Q15399 1/20 0.43
POLB P06746 1/20 0.43
RAB9A P51151 1/20 0.43
NFE2L2 Q16236 1/20 0.42
CYP19A1 P11511 5/20 0.42
CYP11B1 P15538 5/20 0.42
CYP11B2 P19099 5/20 0.42
HSP90AA1 P07900 1/20 0.42
CCR6 P51684 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.41
ALDH1A1 P00352 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL9978744 0.88 CYP1B1 (0.50) CYP1B1MAPTMAOBBCHEHSP90AA1
SCHEMBL9978745 0.88 CYP1B1 (0.50) CYP1B1MAPTMAOBBCHEHSP90AA1
SCHEMBL14206794 0.75 CYP1B1 (0.51) CYP1B1MAPTMAOBBCHETLR2
SCHEMBL14206786 0.75 CYP1B1 (0.51) CYP1B1MAPTMAOBBCHETLR2
SCHEMBL6906384 0.74 KMT2A (0.53) CYP1B1MAPTMAOBBCHENFE2L2
SCHEMBL6906382 0.74 KMT2A (0.53) CYP1B1MAPTMAOBBCHENFE2L2
SCHEMBL6908275 0.73 CYP1B1 (0.64) CYP1B1MAPTMAOBBCHEHSP90AA1
SCHEMBL7922516 0.73 CYP1B1 (0.64) CYP1B1MAPTMAOBBCHEHSP90AA1
SCHEMBL6911280 0.73 KMT2A (0.57) CYP1B1MAPTMAOBBCHERAB9A
SCHEMBL6911282 0.73 KMT2A (0.57) CYP1B1MAPTMAOBBCHERAB9A

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
EP-2576575-B1 PROSTAGLANDIN-BISPHOSPHONATE CONJUGATE COMPOUNDS, METHODS OF MAKING SAME, AND USES THEREOF UNIV FRASER SIMON (CA) 2018-09-05 EP disclosed
US-9611284-B2 Prostaglandin-bisphosphonate conjugate compounds, methods of making same, and uses thereof SIMON FRASER UNIVERSITY (CA) 2017-04-04 US disclosed
US-20130157984-A1 PROSTAGLANDIN-BISPHOSPHONATE CONJUGATE COMPOUNDS, METHODS OF MAKING SAME, AND USES THEREOF SIMON FRASER UNIVERSITY (CA) 2013-06-20 US disclosed
EP-2576575-A1 PROSTAGLANDIN-BISPHOSPHONATE CONJUGATE COMPOUNDS, METHODS OF MAKING SAME, AND USES THEREOF Simon Fraser University (CA) 2013-04-10 EP disclosed
WO-2011147034-A1 PROSTAGLANDIN-BISPHOSPHONATE CONJUGATE COMPOUNDS, METHODS OF MAKING SAME, AND USES THEREOF SIMON FRASER UNIVERSITY (CA) 2011-12-01 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 (1 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-20130157984-A1 PROSTAGLANDIN-BISPHOSPHONATE CONJUGATE COMPOUNDS, METHODS OF MAKING SAME, AND USES THEREOF PTGES, PTGFR, PTGIS CYP1B1 793/4885MAPT 4789/4885PTGDR2 11/4885

“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.