SCHEMBL2744853

SCHEMBL2744853

COc1ccc(CN2CCCN(c3cc[c]c(C(N)=O)n3)CC2)c(C)c1C

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.50
MEN1 O00255 4/20 0.50
ALDH1A1 P00352 2/20 0.50
TSHR P16473 1/20 0.50
KDM4E B2RXH2 2/20 0.49
LMNA P02545 1/20 0.47
MAPT P10636 1/20 0.47
POLB P06746 1/20 0.44
MCHR1 Q99705 1/20 0.39
OPRM1 P35372 1/20 0.38
OPRK1 P41145 1/20 0.38
PPARD Q03181 1/20 0.37
MGLL Q99685 1/20 0.36
RAB9A P51151 1/20 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
SCHEMBL2744820 0.84 OPRM1 (0.41) KMT2AMEN1ALDH1A1TSHRKDM4E
SCHEMBL28668049 0.81 OPRM1 (0.59) KMT2AMEN1ALDH1A1TSHRKDM4E
SCHEMBL2744486 0.80 KDM4E (0.47) KMT2AMEN1ALDH1A1TSHRKDM4E
SCHEMBL2744099 0.77 OPRM1 (0.39) ALDH1A1KDM4EOPRM1OPRK1
SCHEMBL2744862 0.77 HRH3 (0.52) ALDH1A1TSHRMAPTMCHR1OPRM1
SCHEMBL2744055 0.77 EPHX2 (0.43) OPRM1OPRK1MGLL
SCHEMBL2743769 0.77 NCF1 (0.45) KMT2AMEN1ALDH1A1KDM4EPOLB
SCHEMBL2744813 0.77 OPRM1 (0.48) KMT2AMEN1ALDH1A1KDM4EMAPT
SCHEMBL2744127 0.76 CASP1 (0.50) KMT2AMEN1ALDH1A1TSHRKDM4E
SCHEMBL2744540 0.76 OPRM1 (0.43) KMT2AMEN1ALDH1A1KDM4ELMNA

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 26 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
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2012-08-02 US disclosed
EP-2464423-A1 METHODS AND COMPOSITIONS FOR TREATING LEUKEMIA Novartis AG (CH) 2012-06-20 EP disclosed
US-8178563-B2 Compounds and compositions as hedgehog pathway modulators IRM LLC (BM) 2012-05-15 US disclosed
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 US disclosed
WO-2010037715-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS NOVARTIS AG (CH) 2010-04-08 WO disclosed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 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 (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 KMT2A 1419/4885MEN1 1081/4885ALDH1A1 4518/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR KMT2A 610/4885MEN1 4287/4885ALDH1A1 1851/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 KMT2A 1709/4885MEN1 1367/4885ALDH1A1 1475/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO KMT2A 1200/4885MEN1 1268/4885ALDH1A1 2214/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO KMT2A 1200/4885MEN1 1268/4885ALDH1A1 2214/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO KMT2A 1238/4885MEN1 521/4885ALDH1A1 2845/4885

“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.