SCHEMBL1117844

SCHEMBL1117844

N=C(NO/C(=C\C(=O)O)C(=O)O)C1(NC(=O)OCc2ccccc2)CCC(CO)CC1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CTSS P25774 5/20 0.39
CTSL P07711 4/20 0.39
CTSB P07858 3/20 0.39
RORC P51449 1/20 0.38
TSHR P16473 1/20 0.37
CTSK P43235 4/20 0.36
ALDH1A1 P00352 2/20 0.36
GAA P10253 1/20 0.36
TLR2 O60603 2/20 0.35
CPB1 P15086 1/20 0.34
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA9 Q16790 1/20 0.34
KDM1A O60341 1/20 0.34
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34

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
SCHEMBL1117846 1.00 CTSS (0.39) CTSSCTSLCTSBRORCTSHR
SCHEMBL51559 0.84 CTSS (0.38) CTSSCTSLCTSBRORCTSHR
SCHEMBL13691498 0.83 CTSS (0.37) CTSSCTSLCTSBRORCTSHR
SCHEMBL13657353 0.79 RORC (0.38) CTSSCTSLCTSBRORCTSHR
SCHEMBL87300 0.77 CTSS (0.35) CTSSCTSLCTSBRORCTSHR
SCHEMBL87252 0.77 CTSS (0.43) CTSSCTSLCTSBRORCTSHR
SCHEMBL63524 0.76 CTSS (0.37) CTSSCTSLCTSBRORCTSHR
SCHEMBL13691697 0.76 CTSS (0.37) CTSSCTSLCTSBRORCTSHR
SCHEMBL87172 0.76 CTSS (0.38) CTSSCTSLCTSBRORCTSHR
SCHEMBL87498 0.75 CTSS (0.39) CTSSCTSLCTSBRORCTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 US disclosed
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 WO 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG CTSS 3030/4885CTSL 3453/4885CTSB 2999/4885

“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.