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Sugi Predict / Compounds / SCHEMBL30504362

SCHEMBL30504362

SCHEMBL30504362

CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O2)[C@H](C)O1)C(=O)c1cccc(O)c1C3=O

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 4/20 0.56
▸ MMP2 P08253 3/20 0.56
▸ HTR2B P41595 2/20 0.56
▸ MEN1 O00255 11/20 0.54
▸ KMT2A Q03164 11/20 0.54
▸ RECQL P46063 7/20 0.54
▸ MAPT P10636 6/20 0.54
▸ SMN1; SMN2 Q16637 6/20 0.54
▸ USP2 O75604 5/20 0.54
▸ CYP3A4 P08684 4/20 0.54
▸ TP53 P04637 2/20 0.54
▸ HBB P68871 1/20 0.54
▸ BLM P54132 9/20 0.48
▸ THRB P10828 9/20 0.48
▸ KDM4E B2RXH2 4/20 0.48
▸ CASP1 P29466 2/20 0.48
▸ HSD17B10 Q99714 2/20 0.48
▸ FNTA P49354 1/20 0.43
▸ FNTB P49356 1/20 0.43
▸ S100A4 P26447 5/20 0.42

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
SCHEMBL29403905 0.98 PTGS1 (0.54) PTGS1MMP2HTR2BMEN1KMT2A
Rodorubicin SCHEMBL29352818 0.97 MEN1 (0.58) PTGS1MMP2HTR2BMEN1KMT2A
Rodorubicin SCHEMBL8693 0.97 MEN1 (0.58) PTGS1MMP2HTR2BMEN1KMT2A
SCHEMBL29356967 0.94 PTGS1 (0.57) PTGS1MMP2HTR2BMEN1KMT2A
SCHEMBL29884381 0.93 PTGS1 (0.67) PTGS1MMP2HTR2BMEN1KMT2A
SCHEMBL29557045 0.93 MMP2 (0.58) PTGS1MMP2HTR2BMEN1KMT2A
SCHEMBL29381144 0.91 PTGS1 (0.50) PTGS1MMP2HTR2BMEN1KMT2A
Aclacinomycin B SCHEMBL2500101 0.87 MMP2 (0.74) PTGS1MMP2HTR2BMEN1KMT2A
Aclacinomycin B SCHEMBL29561911 0.87 MMP2 (0.74) PTGS1MMP2HTR2BMEN1KMT2A
SCHEMBL29884346 0.84 MMP2 (0.68) PTGS1MMP2HTR2BMEN1KMT2A

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
CN-116490165-A Abiraterone prodrugs 普洛佩拉治疗公司 2023-07-25 — — CN disclosed