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Sugi Predict / Compounds / SCHEMBL29929112

SCHEMBL29929112

SCHEMBL29929112

CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ABCB1 P08183 13/20 1.00
▸ PPIA P62937 5/20 0.89
▸ PPP3CA Q08209 3/20 0.89
▸ MEN1 O00255 1/20 0.89
▸ NPC1 O15118 1/20 0.89
▸ ABCC3 O15438 1/20 0.89
▸ GMNN O75496 1/20 0.89
▸ USP2 O75604 1/20 0.89
▸ SLCO2B1 O94956 1/20 0.89
▸ ABCB11 O95342 1/20 0.89
▸ LMNA P02545 1/20 0.89
▸ POLB P06746 1/20 0.89
▸ CYP3A4 P08684 1/20 0.89
▸ MAPT P10636 1/20 0.89
▸ RARB P10826 1/20 0.89
▸ CYP2C9 P11712 1/20 0.89
▸ CYP3A5 P20815 1/20 0.89
▸ TACR2 P21452 1/20 0.89
▸ PPIB P23284 1/20 0.89
▸ CYP3A7 P24462 1/20 0.89

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
SCHEMBL29448769 1.00 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
SCHEMBL29412947 0.95 ABCB1 (0.90) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL4455394 0.94 ABCB1 (0.97) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL17607323 0.94 ABCB1 (0.97) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL25083206 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL24239446 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL24239036 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL24239035 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
Cyclosporine SCHEMBL23192320 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1
SCHEMBL23110210 0.94 ABCB1 (1.00) ABCB1PPIAPPP3CAMEN1NPC1

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-115298199-A Preparation of cyclosporin derivatives 睿诺医疗科技（上海）有限公司 2022-11-04 — — CN disclosed
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