SCHEMBL808028

SCHEMBL808028

CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccnc(OCC(F)(F)F)c3)n2)n1

nearest known ligand 0.40

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 6/20 0.40
S1PR3 Q99500 1/20 0.40
HDAC6 Q9UBN7 13/20 0.40
HDAC1 Q13547 11/20 0.40
HDAC8 Q9BY41 7/20 0.40
GRM5 P41594 1/20 0.37
HDAC5 Q9UQL6 2/20 0.36

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
SCHEMBL796445 0.87 S1PR1 (0.48) S1PR1S1PR3GRM5
SCHEMBL795542 0.86 SCN9A (0.41) S1PR1S1PR3HDAC6HDAC1HDAC8
SCHEMBL808020 0.84 SCN9A (0.34) HDAC6HDAC8GRM5
SCHEMBL794554 0.81 NPC1 (0.34) S1PR1HDAC6HDAC1GRM5HDAC5
SCHEMBL10287786 0.81 SCN9A (0.37) HDAC6HDAC1GRM5HDAC5
SCHEMBL796334 0.80 SCN9A (0.39) HDAC6HDAC1HDAC8GRM5HDAC5
SCHEMBL808016 0.80 STAT3 (0.38) HDAC1
SCHEMBL795250 0.80 S1PR1 (0.37) S1PR1HDAC6HDAC1HDAC8
SCHEMBL796094 0.79 SCN9A (0.36) S1PR1S1PR3HDAC6HDAC1HDAC8
SCHEMBL795996 0.79 SCN9A (0.38) S1PR1HDAC6HDAC1HDAC8GRM5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2616465-B1 TRIAZINE-OXADIAZOLES NOVARTIS AG (CH) 2015-11-04 EP disclosed
EP-2616465-B1 TRIAZINE-OXADIAZOLES NOVARTIS AG (CH) 2015-11-04 EP disclosed
US-20150025057-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2015-01-22 US disclosed
US-20150025057-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2015-01-22 US disclosed
US-20150025057-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2015-01-22 US disclosed
US-8895733-B2 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-11-25 US disclosed
US-8895733-B2 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-11-25 US disclosed
US-8895733-B2 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-11-25 US disclosed
US-20140051676-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-02-20 US disclosed
US-20140051676-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-02-20 US disclosed
US-20140051676-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-02-20 US disclosed
WO-2012035023-A1 TRIAZINE-OXADIAZOLES NOVARTIS AG (CH) 2012-03-22 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-20150025057-A1 Triazine-oxadiazoles OPRK1, OPRD1, OPRL1 S1PR1 2345/4885S1PR3 1511/4885HDAC6 130/4885
US-20140051676-A1 Triazine-oxadiazoles OPRK1, OPRD1, OPRL1 S1PR1 2345/4885S1PR3 1511/4885HDAC6 130/4885

“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.