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SCHEMBL2744862

SCHEMBL2744862

NC(=O)c1[c]ccc(N2CCCN(Cc3ccccc3)CC2)n1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 1/20 0.52
▸ OPRM1 P35372 1/20 0.50
▸ OPRK1 P41145 1/20 0.50
▸ CASP1 P29466 2/20 0.49
▸ CASP5 P51878 2/20 0.49
▸ CASP4 P49662 1/20 0.47
▸ AURKA O14965 1/20 0.45
▸ KDR P35968 1/20 0.45
▸ AURKB Q96GD4 1/20 0.45
▸ HTR7 P34969 1/20 0.44
▸ NPC1 O15118 1/20 0.44
▸ RAB9A P51151 1/20 0.44
▸ GRIN2B Q13224 2/20 0.43
▸ TSHR P16473 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ MAPT P10636 1/20 0.42
▸ NPBWR1 P48145 1/20 0.42
▸ MCHR1 Q99705 1/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.42
▸ HTR3E A5X5Y0 1/20 0.41

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
SCHEMBL2744706 0.95 AURKA (0.48) HRH3OPRM1OPRK1CASP1CASP5
SCHEMBL2744127 0.90 CASP1 (0.50) HRH3OPRM1OPRK1CASP1CASP5
SCHEMBL2744077 0.89 CASP1 (0.53) HRH3OPRM1OPRK1CASP1CASP5
SCHEMBL2744070 0.85 KDM4E (0.50) HRH3OPRM1OPRK1HTR7TSHR
SCHEMBL2744888 0.85 OPRM1 (0.45) HRH3OPRM1OPRK1CASP1CASP5
SCHEMBL2744104 0.85 CASP1 (0.48) OPRM1OPRK1CASP1CASP5CASP4
SCHEMBL2744598 0.85 SIGMAR1 (0.49) HTR7TSHRALDH1A1MAPT
SCHEMBL2744933 0.84 OPRM1 (0.45) HRH3OPRM1OPRK1HTR7NPC1
SCHEMBL2744912 0.83 CASP1 (0.52) CASP1CASP5CASP4ALDH1A1MAPT
SCHEMBL2744099 0.83 OPRM1 (0.39) HRH3OPRM1OPRK1CASP1CASP5

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 30 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
WO-2010037715-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS NOVARTIS AG (CH) 2010-04-08 — — WO 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
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 HRH3 2457/4885OPRM1 4441/4885OPRK1 4090/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR HRH3 968/4885OPRM1 3463/4885OPRK1 4416/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 HRH3 1741/4885OPRM1 3634/4885OPRK1 4146/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO HRH3 4089/4885OPRM1 4393/4885OPRK1 4519/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO HRH3 4089/4885OPRM1 4393/4885OPRK1 4519/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO HRH3 3333/4885OPRM1 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.