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SCHEMBL14836951

SCHEMBL14836951

CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

nearest known ligand 0.80

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ NAA50 Q9GZZ1 2/20 0.80
▸ CHAT P28329 2/20 0.76
▸ EP300 Q09472 4/20 0.75
▸ KAT5 Q92993 2/20 0.75
▸ AURKA O14965 2/20 0.75
▸ KAT2B Q92831 1/20 0.75
▸ CREBBP Q92793 1/20 0.69

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
SCHEMBL1590966 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL2510587 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188713 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL1331291 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL19181352 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL2513740 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188145 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL188242 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL6061352 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA
SCHEMBL31338605 1.00 NAA50 (0.80) NAA50CHATEP300KAT5AURKA

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-20130191098-A1 METHODS AND SYSTEMS FOR SIMULATIONS OF COMPLEX BIOLOGICAL NETWORKS USING GENE EXPRESSION INDEXING IN COMPUTATIONAL MODELS BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2013-07-25 — — US disclosed
EP-2577535-A2 METHODS AND SYSTEMS FOR SIMULATIONS OF COMPLEX BIOLOGICAL NETWORKS USING GENE EXPRESSION INDEXING IN COMPUTATIONAL MODELS Board of Regents, The University of Texas System (US) 2013-04-10 — — EP disclosed