SCHEMBL513564

SCHEMBL513564

C[C@]1(O)C[C@](N)(c2ccc(-c3nc(N4CCN(CCN5CCOCC5)CC4)sc3-c3ccccc3)cc2)C1

nearest known ligand 0.56

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
AR P10275 3/20 0.45
ALDH1A1 P00352 3/20 0.43
ALOX5 P09917 2/20 0.43
AKT1 P31749 9/20 0.43
AKT2 P31751 9/20 0.43
CETP P11597 1/20 0.42
KMT2A Q03164 1/20 0.41
GAA P10253 1/20 0.41
HPGD P15428 1/20 0.41
PTGS2 P35354 1/20 0.40

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
SCHEMBL513563 1.00 AR (0.45) ARALDH1A1ALOX5AKT1AKT2
SCHEMBL10141153 1.00 AR (0.45) ARALDH1A1ALOX5AKT1AKT2
SCHEMBL10141161 0.88 KMT2A (0.55) AKT1AKT2KMT2APTGS2
SCHEMBL513070 0.88 KMT2A (0.55) AKT1AKT2KMT2APTGS2
SCHEMBL513069 0.88 KMT2A (0.55) AKT1AKT2KMT2APTGS2
SCHEMBL12290125 0.86 AR (0.46) ARALDH1A1ALOX5AKT1AKT2
SCHEMBL10141155 0.84 AKT1 (0.47) AKT1AKT2KMT2A
SCHEMBL513271 0.84 AKT1 (0.47) AKT1AKT2KMT2A
SCHEMBL513272 0.84 AKT1 (0.47) AKT1AKT2KMT2A
SCHEMBL515990 0.83 AKT1 (0.43) AKT1AKT2

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-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US claimed
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US disclosed
EP-2579872-A1 INHIBITORS OF AKT ACTIVITY Merck Sharp & Dohme Corp. (US) 2013-04-17 EP 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 AR 1886/4885ALDH1A1 4175/4885ALOX5 1842/4885
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY PIK3CA, PIK3CD, AKT2 AR 1314/4885ALDH1A1 2937/4885ALOX5 3617/4885

“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.