SCHEMBL19445831

SCHEMBL19445831

COc1cc(OC)c(C(O)N[C@H]2CC[C@@H](NC(=O)c3cc(C(N)=O)c(OCCCCCN)cc3OCCCCCN)CC2)cc1C(=O)N[C@H]1CC[C@@H](NC(=O)c2cc(C(N)=O)c(OCCCCCN)cc2OCCCCCN)CC1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.42
▸ KDM4E B2RXH2 1/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ AURKA O14965 1/20 0.39
▸ MET P08581 1/20 0.39
▸ KDR P35968 1/20 0.39
▸ TEK Q02763 1/20 0.39
▸ AURKB Q96GD4 1/20 0.39
▸ HTR4 Q13639 7/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ RET P07949 3/20 0.37

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
SCHEMBL12515246 0.90 ALDH1A1 (0.51) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL15942787 0.84 ALDH1A1 (0.46) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL13319564 0.82 KMT2A (0.36) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12514989 0.81 ALDH1A1 (0.50) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12515253 0.80 HTR4 (0.57) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12515257 0.80 ALDH1A1 (0.41) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12514986 0.79 ALDH1A1 (0.48) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12518639 0.79 ALDH1A1 (0.48) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL16285911 0.78 ALDH1A1 (0.47) ALDH1A1KDM4EMEN1MAPTKMT2A
SCHEMBL12515266 0.77 KDM4E (0.47) ALDH1A1KDM4EMEN1MAPTKMT2A

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
EP-2709619-B1 COMPOUNDS FOR USE IN TREATMENT OF MUCOSITIS CELLCEUTIX CORP (US) 2017-10-11 — — EP disclosed
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