SCHEMBL513508

SCHEMBL513508

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

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
XIAP P98170 3/20 0.36
PTGS2 P35354 2/20 0.33
FABP4 P15090 2/20 0.33
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
ALDH1A1 P00352 2/20 0.31
MAPT P10636 2/20 0.31
POLB P06746 1/20 0.30
AKT1 P31749 2/20 0.30
AKT2 P31751 2/20 0.30
PPARD Q03181 1/20 0.30
KDM4E B2RXH2 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
SCHEMBL514025 0.86 XIAP (0.37) XIAPPTGS2MEN1KMT2AALDH1A1
SCHEMBL514026 0.86 XIAP (0.37) XIAPPTGS2MEN1KMT2AALDH1A1
SCHEMBL513693 0.86 SYK (0.32) PTGS2FABP4AKT1AKT2
SCHEMBL513990 0.86 XIAP (0.33) XIAPPTGS2FABP4
SCHEMBL513102 0.84 FABP4 (0.33) FABP4
SCHEMBL514802 0.83 PTGDR2 (0.35) PTGS2MEN1KMT2AALDH1A1MAPT
SCHEMBL514234 0.83 CDC7 (0.31)
SCHEMBL513117 0.82 ALDH1A1 (0.47) XIAPMEN1KMT2AALDH1A1MAPT
SCHEMBL513116 0.82 ALDH1A1 (0.47) XIAPMEN1KMT2AALDH1A1MAPT
SCHEMBL515252 0.81 AKT1 (0.37) PTGS2MEN1KMT2AALDH1A1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US disclosed
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 (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-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME PIK3CA, G6PC1, PIK3C2B XIAP 994/4885PTGS2 3234/4885FABP4 4044/4885
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY PIK3CA, PIK3CD, AKT2 XIAP 750/4885PTGS2 3473/4885FABP4 3592/4885

“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.