SCHEMBL10201828

SCHEMBL10201828

CC(=O)N1C[C@H](NC(=O)CCc2ccc3c(c2)OCO3)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.42
CASP1 P29466 8/20 0.41
TSHR P16473 2/20 0.39
XIAP P98170 3/20 0.39
IL1B P01584 2/20 0.38
TRPA1 O75762 1/20 0.36
CYP3A4 P08684 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 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
SCHEMBL10200505 0.95 KDM4E (0.42) KDM4ECASP1TSHRXIAPTRPA1
SCHEMBL13139787 0.95 KDM4E (0.42) KDM4ECASP1TSHRXIAPTRPA1
SCHEMBL10199328 0.88 XIAP (0.42) KDM4ECASP1TSHRXIAP
SCHEMBL10201820 0.86 XIAP (0.39) KDM4ECASP1TSHRXIAPCYP3A4
SCHEMBL10201832 0.85 MAOB (0.40) KDM4ETSHRXIAP
SCHEMBL10199324 0.84 XIAP (0.46) CASP1XIAPIL1BCYP3A4
SCHEMBL13637751 0.82 CASP1 (0.53) CASP1XIAPIL1BCYP3A4
SCHEMBL10249800 0.82 XIAP (0.42) KDM4ECASP1TSHRXIAPCYP3A4
SCHEMBL10200292 0.81 XIAP (0.40) KDM4ECASP1TSHRXIAPCYP3A4
SCHEMBL644704 0.81 CASP1 (0.47) CASP1XIAPCYP3A4

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-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 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 (2 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 KDM4E 3261/4885CASP1 6/4885TSHR 4701/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B KDM4E 3261/4885CASP1 6/4885TSHR 4701/4885

“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.