SCHEMBL14973626

SCHEMBL14973626

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5C=CCCCCCN(C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C

nearest known ligand 0.80

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.80
▸ ADRB3 P13945 1/20 0.54
▸ ADRA2B P18089 1/20 0.54
▸ ADRA2C P18825 1/20 0.54
▸ CTSB P07858 1/20 0.52
▸ CYP3A4 P08684 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
SCHEMBL14973624 1.00 CTSS (0.80) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL16726411 0.99 CTSS (0.81) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL25524332 0.99 CTSS (0.81) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL25524201 0.94 CTSS (0.73) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL2213580 0.93 CTSS (0.75) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL2213583 0.93 CTSS (0.75) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL2216261 0.93 CTSS (0.75) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL12349978 0.93 CTSS (0.75) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL2213587 0.93 CTSS (0.75) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL2216257 0.93 CTSS (0.75) 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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2785875-B1 A SINGLE NUCLEOTIDE POLYMORPHISM ON CHROMOSOME 15 THAT PREDICTS HCV TREATMENT RESPONSES HOFFMANN LA ROCHE (CH) 2016-04-27 — — EP disclosed
EP-2785875-A1 A SINGLE NUCLEOTIDE POLYMORPHISM ON CHROMOSOME 15 THAT PREDICTS HCV TREATMENT RESPONSES F.HOFFMANN-LA ROCHE AG (CH) 2014-10-08 — — EP disclosed
WO-2013079424-A1 A SINGLE NUCLEOTIDE POLYMORPHISM ON CHROMOSOME 15 THAT PREDICTS HCV TREATMENT RESPONSES F. HOFFMANN-LA ROCHE AG (CH) 2013-06-06 — — WO disclosed
US-20130137084-A1 Single Nucleotide Polymorphism on Chromosome 15 That Predicts HCV Treatment Responses ROCHE MOLECULAR SYSTEMS, INC. (US) 2013-05-30 — — US disclosed
Send feedback