SCHEMBL13040870

SCHEMBL13040870

CCCNC(=O)NCCC#C/C=C/CN[C@H](C)c1cccc2ccccc12

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ EPHX2 P34913 2/20 0.44
▸ EPHX1 P07099 1/20 0.43
▸ MTNR1A P48039 2/20 0.37
▸ METAP2 P50579 1/20 0.37
▸ METAP1 P53582 1/20 0.37
▸ SSTR4 P31391 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ OPRM1 P35372 1/20 0.36
▸ OPRD1 P41143 1/20 0.36
▸ OPRK1 P41145 1/20 0.36
▸ CASR P41180 2/20 0.35
▸ BMP1 P13497 2/20 0.35
▸ LMNA P02545 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ GPR139 Q6DWJ6 1/20 0.35

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
SCHEMBL13040869 0.94 EPHX2 (0.44) EPHX2EPHX1MTNR1ASSTR4ALDH1A1
SCHEMBL13040871 0.90 EPHX2 (0.48) EPHX2METAP2METAP1SSTR4ALDH1A1
SCHEMBL13040832 0.90 EPHX2 (0.39) EPHX2METAP2METAP1SSTR4GPR139
SCHEMBL13040874 0.89 EPHX2 (0.45) EPHX2EPHX1ALDH1A1CASR
SCHEMBL3734723 0.88 EPHX2 (0.41) EPHX2MTNR1AMETAP2METAP1SSTR4
SCHEMBL3734727 0.88 EPHX2 (0.41) EPHX2MTNR1AMETAP2METAP1SSTR4
SCHEMBL3734722 0.88 EPHX2 (0.41) EPHX2MTNR1AMETAP2METAP1SSTR4
SCHEMBL13040834 0.87 EPHX2 (0.39) EPHX2METAP2METAP1SSTR4OPRM1
SCHEMBL13040867 0.85 EPHX2 (0.41) EPHX2MTNR1AMETAP2METAP1SSTR4
SCHEMBL13040831 0.85 EPHX2 (0.38) EPHX2SSTR4CASRBMP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100279936-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2010-11-04 — — US disclosed
US-20100279936-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2010-11-04 — — US disclosed
WO-2008019690-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2008-02-21 — — 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-20100279936-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES C1R, C3AR1, PTH1R EPHX2 1436/4885EPHX1 1446/4885MTNR1A 820/4885

“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.

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