SCHEMBL2744541

SCHEMBL2744541

Nc1ccc(N2CCCN(Cc3cccc(F)c3F)CC2)nc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 1/20 0.49
OPRM1 P35372 1/20 0.46
OPRK1 P41145 1/20 0.46
POLB P06746 1/20 0.43
ALDH1A1 P00352 4/20 0.43
MAPT P10636 2/20 0.43
CNR2 P34972 1/20 0.40
GRIN2D O15399 1/20 0.38
GRIN3B O60391 1/20 0.38
GRIN1 Q05586 1/20 0.38
GRIN2A Q12879 1/20 0.38
GRIN2B Q13224 1/20 0.38
GRIN2C Q14957 1/20 0.38
GRIN3A Q8TCU5 1/20 0.38
TMEM97 Q5BJF2 3/20 0.38
SIGMAR1 Q99720 3/20 0.38
GAA P10253 1/20 0.38
KMT2A Q03164 2/20 0.38
HRH3 Q9Y5N1 1/20 0.37
DRD2 P14416 2/20 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
SCHEMBL2744937 0.87 ALDH1A1 (0.49) OPRM1OPRK1POLBALDH1A1MAPT
SCHEMBL2744472 0.79 OGA (0.44) OPRM1OPRK1POLBALDH1A1GRIN2D
SCHEMBL2744100 0.79 RET (0.46) OPRM1OPRK1ALDH1A1MAPTGRIN2D
SCHEMBL2744056 0.78 EPHX2 (0.49) OPRM1OPRK1DRD2
SCHEMBL2744864 0.78 HRH3 (0.60) OPRM1OPRK1ALDH1A1MAPTGRIN2D
SCHEMBL2744489 0.78 MAPT (0.48) OPRM1OPRK1POLBALDH1A1MAPT
SCHEMBL2744814 0.78 GALR3 (0.52) OPRM1OPRK1POLBALDH1A1MAPT
SCHEMBL2743773 0.78 NCF1 (0.51) OPRM1OPRK1POLBALDH1A1MAPT
SCHEMBL2744072 0.75 KDM4E (0.49) OPRM1OPRK1ALDH1A1CNR2GRIN2D
SCHEMBL2744824 0.75 OPRM1 (0.43) OPRM1OPRK1ALDH1A1GRIN2DGRIN3B

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP claimed
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2012-08-02 US claimed
US-8178563-B2 Compounds and compositions as hedgehog pathway modulators IRM LLC (BM) 2012-05-15 US claimed
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 US claimed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP claimed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US claimed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP claimed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO claimed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 WO claimed
EP-3023097-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS Novartis AG (CH) 2016-05-25 EP disclosed
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP disclosed
US-20150209365-A1 Methods and Compositions for Treating Luekemia NOVARTIS AG (CH) 2015-07-30 US disclosed
US-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES BUONAMICI SILVIA (US) 2015-01-22 US disclosed
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS DORSCH MARION (US) 2014-07-17 US disclosed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP disclosed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US disclosed
CN-101437800-A Compounds and compositions as HEDGEHOG pathway modulators IRM LLC (BM) 2009-05-20 CN disclosed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP disclosed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO disclosed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 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 (6 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-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES MTOR, ULK1, HRAS AR 1624/4885OPRM1 4441/4885OPRK1 4090/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR AR 2443/4885OPRM1 3463/4885OPRK1 4416/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 AR 3327/4885OPRM1 3634/4885OPRK1 4146/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO AR 3759/4885OPRM1 4393/4885OPRK1 4519/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO AR 3759/4885OPRM1 4393/4885OPRK1 4519/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO AR 2637/4885OPRM1 4872/4885OPRK1 4783/4885

“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.