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Sugi Predict / Compounds / SCHEMBL9546450

SCHEMBL9546450

SCHEMBL9546450

COC1(OC)C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]21.COC1C=C2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12

nearest known ligand 0.65

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ SRD5A2 P31213 19/20 0.65
▸ SRD5A1 P18405 18/20 0.65

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
SCHEMBL8931530 0.89 SRD5A2 (0.82) SRD5A2SRD5A1
SCHEMBL917075 0.89 SRD5A2 (0.82) SRD5A2SRD5A1
SCHEMBL916460 0.86 SRD5A1 (0.71) SRD5A2SRD5A1
SCHEMBL916461 0.86 SRD5A1 (0.71) SRD5A2SRD5A1
SCHEMBL8333868 0.80 SRD5A2 (1.00) SRD5A2SRD5A1
SCHEMBL917612 0.80 SRD5A2 (1.00) SRD5A2SRD5A1
SCHEMBL916778 0.78 SRD5A2 (1.00) SRD5A2SRD5A1
SCHEMBL8335344 0.78 SRD5A2 (1.00) SRD5A2SRD5A1
SCHEMBL916799 0.77 SRD5A2 (1.00) SRD5A2SRD5A1
SCHEMBL8333592 0.77 SRD5A2 (1.00) SRD5A2SRD5A1

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
WO-1993023419-A1 NEW 7β-SUBSTITUTED-4-AZA-5α-CHOLESTAN-ONES AS 5α-REDUCTASE INHIBITORS MERCK & CO., INC. (US) 1993-11-25 — — WO disclosed