SCHEMBL1409882

SCHEMBL1409882

C=CCOC(=O)N[C@@H](C(C(=O)O)C(C)(C)C)[C@@H](O)COC(=O)c1cccc2ccccc12

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 3/20 0.48
ADRB1 P08588 3/20 0.48
ADRB3 P13945 3/20 0.48
CASP1 P29466 8/20 0.43
ALDH1A1 P00352 5/20 0.39
KDM4E B2RXH2 3/20 0.39
HPGD P15428 1/20 0.39
CYP3A4 P08684 1/20 0.39
CDC25B P30305 1/20 0.36
TGM2 P21980 1/20 0.36
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35
MAPT P10636 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
SCHEMBL2217364 0.82 ALDH1A1 (0.35) ADRB2ADRB1ADRB3CASP1ALDH1A1
SCHEMBL1409148 0.82 ALDH1A1 (0.35) ADRB2ADRB1ADRB3CASP1ALDH1A1
SCHEMBL646998 0.80 CASP1 (0.53) ADRB2ADRB1ADRB3CASP1ALDH1A1
SCHEMBL10201581 0.79 ADRB2 (0.48) ADRB2ADRB1ADRB3CASP1ALDH1A1
SCHEMBL1409757 0.74 ALDH1A1 (0.34) CASP1ALDH1A1MAPT
SCHEMBL2115719 0.73 CYP3A4 (0.72) ADRB2ADRB1ADRB3ALDH1A1KDM4E
SCHEMBL646999 0.71 ADRB2 (0.43) ADRB2ADRB1ADRB3CASP1ALDH1A1
SCHEMBL6278868 0.68 ADRB2 (0.60) ADRB2ADRB1ADRB3ALDH1A1KDM4E
SCHEMBL11442214 0.67 ADRB2 (0.56) ADRB2ADRB1ADRB3ALDH1A1KDM4E
SCHEMBL29268479 0.67 ADRB2 (0.64) ADRB2ADRB1ADRB3ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2005-06-30 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 (3 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B ADRB2 3689/4885ADRB1 2121/4885ADRB3 3557/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B ADRB2 3689/4885ADRB1 2121/4885ADRB3 3557/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 ADRB2 4601/4885ADRB1 3468/4885ADRB3 4385/4885

“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.