Sugi Predict

Sugi Predict / Compounds / SCHEMBL8096723

SCHEMBL8096723

SCHEMBL8096723

COc1cccc(C2=CC[C@H]3[C@@H]4C(C)CC5N(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1

nearest known ligand 0.49

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ SRD5A1 P18405 9/20 0.47
▸ SRD5A2 P31213 7/20 0.47
▸ CYP17A1 P05093 1/20 0.39
▸ BACE1 P56817 2/20 0.35

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
SCHEMBL8096720 1.00 SRD5A1 (0.47) SRD5A1SRD5A2CYP17A1BACE1
SCHEMBL8084050 0.90 SRD5A1 (0.47) SRD5A1SRD5A2CYP17A1
SCHEMBL8084051 0.90 SRD5A1 (0.47) SRD5A1SRD5A2CYP17A1
SCHEMBL8084007 0.88 SRD5A1 (0.49) SRD5A1SRD5A2CYP17A1
SCHEMBL8084004 0.88 SRD5A1 (0.49) SRD5A1SRD5A2CYP17A1
SCHEMBL8084014 0.87 SRD5A1 (0.46) SRD5A1SRD5A2CYP17A1
SCHEMBL8084018 0.87 SRD5A1 (0.46) SRD5A1SRD5A2CYP17A1
SCHEMBL8092265 0.83 SRD5A1 (0.45) SRD5A1SRD5A2
SCHEMBL8092260 0.83 SRD5A1 (0.45) SRD5A1SRD5A2
SCHEMBL8092272 0.82 SRD5A1 (0.48) SRD5A1SRD5A2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0756481-B1 17$g(b)-ARYL-4-AZA-STEROID DERIVATIVES MERCK & CO INC (US) 2000-12-27 — — EP claimed
EP-0756481-B1 17$g(b)-ARYL-4-AZA-STEROID DERIVATIVES MERCK & CO INC (US) 2000-12-27 — — EP disclosed
US-5525608-A ANTIACNE AGENT, SKIN DISORDERS, GLANDULAR DISORDERS MERCK & CO., INC. (US) 1996-06-11 — — US disclosed