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Sugi Predict / Compounds / SCHEMBL17621103

SCHEMBL17621103

SCHEMBL17621103

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)NS(=O)(=O)C5CC5)C/C=C\CCCCC[C@H](CC(=O)N5CCCC(F)(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C

nearest known ligand 0.52

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.52
▸ ADRB3 P13945 1/20 0.42
▸ ADRA2B P18089 1/20 0.42
▸ ADRA2C P18825 1/20 0.42
▸ 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
SCHEMBL18934818 0.93 CTSS (0.53) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL19528916 0.91 CTSS (0.55) CTSSADRB3ADRA2BADRA2CCTSB
Deldeprevir SCHEMBL16020697 0.89 CTSS (0.67) CTSSADRB3ADRA2BADRA2CCTSB
Deldeprevir SCHEMBL13291708 0.89 CTSS (0.67) CTSSADRB3ADRA2BADRA2CCTSB
Deldeprevir SCHEMBL16020696 0.89 CTSS (0.67) CTSSADRB3ADRA2BADRA2CCTSB
Deldeprevir SCHEMBL29399555 0.89 CTSS (0.67) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL25524203 0.84 CTSS (0.60) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL16927409 0.83 CTSS (0.72) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL16927407 0.83 CTSS (0.72) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL13291725 0.83 CTSS (0.72) CTSSADRB3ADRA2BADRA2CCTSB

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-2016044243-A1 PYRIMIDINE NUCLEOSIDE PHOSPHORAMIDATE ACHILLION PHARMACEUTICALS, INC. (US) 2016-03-24 — — WO disclosed
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