SCHEMBL8996758

SCHEMBL8996758

C[C@H]1[C@@H](OCc2ccccc2)[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SRD5A1 P18405 8/20 0.36
SRD5A2 P31213 5/20 0.34
PSEN1 P49768 1/20 0.34
PSEN2 P49810 1/20 0.34
APH1B Q8WW43 1/20 0.34
NCSTN Q92542 1/20 0.34
APH1A Q96BI3 1/20 0.34
PSENEN Q9NZ42 1/20 0.34
ATP1A1 P05023 2/20 0.34
ATP1B1 P05026 2/20 0.34
ATP1A3 P13637 2/20 0.34
ATP1B2 P14415 2/20 0.34
ATP1A2 P50993 2/20 0.34
ATP1B3 P54709 2/20 0.34
FXYD2 P54710 2/20 0.34
ATP1A4 Q13733 2/20 0.34
CYP19A1 P11511 5/20 0.33
CTSV O60911 1/20 0.31
CTSL P07711 1/20 0.31
CTSB P07858 1/20 0.31

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
SCHEMBL8996766 1.00 SRD5A1 (0.36) SRD5A1SRD5A2PSEN1PSEN2APH1B
SCHEMBL8996745 0.86 SRD5A1 (0.34) SRD5A1SRD5A2
SCHEMBL8996742 0.86 SRD5A1 (0.34) SRD5A1SRD5A2
SCHEMBL8524175 0.86 SRD5A1 (0.36) SRD5A1SRD5A2CYP19A1
SCHEMBL8523198 0.86 SRD5A1 (0.34) SRD5A1SRD5A2CYP19A1
SCHEMBL8996747 0.84 SRD5A1 (0.38) SRD5A1SRD5A2CYP19A1
SCHEMBL8996732 0.84 SRD5A1 (0.38) SRD5A1SRD5A2CYP19A1
SCHEMBL8579148 0.83 SRD5A1 (0.41) SRD5A1SRD5A2
SCHEMBL4557413 0.82 SRD5A1 (0.32) SRD5A1SRD5A2ATP1A1ATP1B1ATP1A3
SCHEMBL8524114 0.81 SRD5A1 (0.31) SRD5A1SRD5A2CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0724592-A1 16-SUBSTITUTED-4-AZA-ANDROSTANE 5-ALPHA-REDUCTASE ISOZYME 1 INHIBITORS MERCK & CO. INC. (US) 1996-08-07 EP disclosed
WO-1995011254-A1 16-SUBSTITUTED-4-AZA-ANDROSTANE 5-ALPHA-REDUCTASE ISOZYME 1 INHIBITORS MERCK & CO., INC. (US) 1995-04-27 WO disclosed