SCHEMBL19976695

SCHEMBL19976695

CC(=O)OCC1O[C@H](NC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ NFKB1 P19838 3/20 0.53
▸ NFKB2 Q00653 3/20 0.53
▸ RELA Q04206 3/20 0.53
▸ PTPN1 P18031 6/20 0.49
▸ F3 P13726 5/20 0.48
▸ CYP3A4 P08684 1/20 0.48
▸ MAPK1 P28482 1/20 0.48
▸ OXTR P30559 1/20 0.48
▸ AVPR1A P37288 1/20 0.48
▸ CD81 P60033 1/20 0.48
▸ SIRT5 Q9NXA8 1/20 0.48
▸ POLB P06746 1/20 0.48
▸ PNLIP P16233 1/20 0.48
▸ PTPN2 P17706 1/20 0.48
▸ NOS2 P35228 1/20 0.48
▸ CES2 O00748 1/20 0.47
▸ CES1 P23141 1/20 0.47

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
SCHEMBL19976658 0.91 F3 (0.60) NFKB1NFKB2RELAPTPN1F3
SCHEMBL17030504 0.89 PTPN1 (0.59) PTPN1F3PNLIPPTPN2NOS2
SCHEMBL17030490 0.84 F3 (0.59) NFKB1NFKB2RELAPTPN1F3
SCHEMBL19976704 0.84 F3 (0.59) NFKB1NFKB2RELAPTPN1F3
SCHEMBL17030503 0.84 PTPN1 (0.48) PTPN1F3PNLIPPTPN2NOS2
SCHEMBL19976686 0.83 PTPN1 (0.59) PTPN1F3PNLIPPTPN2NOS2
SCHEMBL25465214 0.81 PTPN1 (0.61) NFKB1NFKB2RELAPTPN1F3
SCHEMBL17030505 0.81 PTPN1 (0.63) RELAPTPN1F3SIRT5POLB
SCHEMBL19976685 0.81 PTPN1 (0.63) RELAPTPN1F3SIRT5POLB
SCHEMBL19976690 0.81 PTPN1 (0.63) RELAPTPN1F3SIRT5POLB

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
US-9920088-B2 Triterpene derivative and its anti-influenza use University of Macao (CN) 2018-03-20 — — US disclosed
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