SCHEMBL513990

SCHEMBL513990

CC(C)(C)N(C(=O)O)[C@]1(c2ccc(-c3nc(-c4cnc(-c5ccc(CC(N)=O)cc5)s4)sc3-c3ccccc3)cc2)C[C@](C)(O)C1

nearest known ligand 0.33

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
XIAP P98170 3/20 0.33
FABP4 P15090 3/20 0.33
NPC1 O15118 1/20 0.32
HPGD P15428 1/20 0.32
NFKB1 P19838 1/20 0.32
STAT1 P42224 1/20 0.32
RAB9A P51151 1/20 0.32
NFKB2 Q00653 1/20 0.32
RELA Q04206 1/20 0.32
PTGDR2 Q9Y5Y4 4/20 0.32
FFAR4 Q5NUL3 1/20 0.31
RORC P51449 1/20 0.31
PTGS2 P35354 2/20 0.31
NAMPT P43490 1/20 0.31
ROCK2 O75116 1/20 0.30

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
SCHEMBL513102 0.92 FABP4 (0.33) FABP4
SCHEMBL513393 0.86 AKT1 (0.41) XIAP
SCHEMBL514258 0.86 AKT1 (0.41) XIAP
SCHEMBL513508 0.86 XIAP (0.36) XIAPFABP4PTGS2
SCHEMBL514234 0.85 CDC7 (0.31)
SCHEMBL14876755 0.83 XIAP (0.37) XIAPFABP4NPC1HPGDNFKB1
SCHEMBL14876756 0.83 XIAP (0.37) XIAPFABP4NPC1HPGDNFKB1
SCHEMBL513693 0.81 SYK (0.32) FABP4PTGS2
SCHEMBL513225 0.79 AKT1 (0.39)
SCHEMBL513224 0.79 AKT1 (0.39)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME GLAXO WELLCOME MANUFACTURING PTE LTD. (SG) 2012-02-02 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 (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-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME PIK3CA, G6PC1, PIK3C2B XIAP 994/4885FABP4 4044/4885NPC1 921/4885

“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.