SCHEMBL13040798

SCHEMBL13040798

C[C@@H](NCc1ccc(C#CC(C)(C)C(=O)OCc2ccccc2)c(O)c1)c1cccc2ccccc12

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.38
CASP1 P29466 1/20 0.38
METAP2 P50579 1/20 0.37
METAP1 P53582 1/20 0.37
CASR P41180 3/20 0.37
EPHX2 P34913 2/20 0.37
OPRM1 P35372 2/20 0.36
OPRD1 P41143 1/20 0.36
OPRK1 P41145 1/20 0.36
ACP3 P15309 1/20 0.36
MLNR O43193 1/20 0.36
ABCB11 O95342 1/20 0.36
ADRB1 P08588 1/20 0.36
ADORA3 P0DMS8 1/20 0.36
CYP2D6 P10635 1/20 0.36
CHRM1 P11229 1/20 0.36
DRD2 P14416 1/20 0.36
ADRA2C P18825 1/20 0.36
CHRM3 P20309 1/20 0.36
GLRA1 P23415 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
SCHEMBL3742601 0.89 CASR (0.41) POLBMETAP2METAP1CASREPHX2
SCHEMBL13040783 0.88 CASP1 (0.40) CASP1METAP2METAP1CASREPHX2
SCHEMBL13040790 0.87 ACP3 (0.41) POLBCASP1METAP2METAP1CASR
SCHEMBL13077952 0.83 POLB (0.41) POLBCASP1CASREPHX2OPRM1
SCHEMBL3738667 0.83 CASR (0.44) POLBCASROPRM1OPRD1OPRK1
SCHEMBL3738660 0.83 CASR (0.44) POLBCASROPRM1OPRD1OPRK1
SCHEMBL13077562 0.79 CASR (0.48) CASP1METAP2METAP1CASREPHX2
SCHEMBL13077535 0.78 ACP3 (0.45) POLBCASP1METAP2METAP1CASR
SCHEMBL3729564 0.76 CASR (0.43) POLBMETAP2METAP1CASREPHX2
SCHEMBL3731974 0.76 CASR (0.43) POLBMETAP2METAP1CASREPHX2

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 POLB 3993/4885CASP1 3111/4885METAP2 2630/4885

“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.