SCHEMBL3743009

SCHEMBL3743009

C[C@@H](NC/C=C/C#CC(C)(C)C(=O)O)c1cccc2ccccc12

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ EPHX2 P34913 2/20 0.40
▸ CASR P41180 6/20 0.40
▸ HDAC3 O15379 1/20 0.40
▸ CYP2C9 P11712 1/20 0.40
▸ HDAC1 Q13547 1/20 0.40
▸ HDAC6 Q9UBN7 1/20 0.40
▸ METAP2 P50579 1/20 0.39
▸ METAP1 P53582 1/20 0.39
▸ SMPD2 O60906 1/20 0.38
▸ LMNA P02545 1/20 0.38
▸ GAA P10253 1/20 0.38

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
SCHEMBL13040918 1.00 EPHX2 (0.40) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL3743011 1.00 EPHX2 (0.40) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL3734662 1.00 EPHX2 (0.40) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL3734664 1.00 EPHX2 (0.40) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL3732129 0.90 HDAC3 (0.41) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL13040911 0.88 EPHX2 (0.39) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL13040912 0.88 EPHX2 (0.43) EPHX2CASRMETAP2METAP1LMNA
SCHEMBL13040881 0.87 ALDH1A1 (0.42) EPHX2CASRHDAC3CYP2C9HDAC1
SCHEMBL13040694 0.86 CASR (0.41) CASRHDAC3CYP2C9HDAC1HDAC6
SCHEMBL13040740 0.86 CASR (0.41) CASRHDAC3CYP2C9HDAC1HDAC6

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 8 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 claimed
EP-2061449-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES Leo Pharma A/S (DK) 2009-05-27 — — EP claimed
WO-2008019690-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2008-02-21 — — WO claimed
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
EP-2061449-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES Leo Pharma A/S (DK) 2009-05-27 — — EP disclosed
WO-2008019690-A1 SUBSTITUTED ACETYLENIC COMPOUNDS USEFUL FOR THE TREATMENT OF DISEASES LEO PHARMA A/S (DK) 2008-02-21 — — WO 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 1436/4885CASR 5/4885HDAC3 354/4885

“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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