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Sugi Predict / Compounds / SCHEMBL18745469

SCHEMBL18745469

SCHEMBL18745469

COc1ccc(CN2CCCCCCC[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)CN3C2=O)cc1

nearest known ligand 0.51

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.51
▸ ADRB3 P13945 1/20 0.43
▸ ADRA2B P18089 1/20 0.43
▸ ADRA2C P18825 1/20 0.43
▸ CYP3A4 P08684 2/20 0.35
▸ CTSB P07858 1/20 0.32

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
SCHEMBL1104461 0.92 CTSS (0.61) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL18745526 0.91 CTSS (0.49) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL15198300 0.90 CTSS (0.48) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL18745516 0.89 CTSS (0.52) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL7877564 0.86 CTSS (0.51) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL995668 0.86 CTSS (0.71) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL995667 0.86 CTSS (0.71) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL1103803 0.86 CTSS (0.71) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL995669 0.86 CTSS (0.71) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL10193136 0.85 CTSS (0.62) CTSSADRB3ADRA2BADRA2CCYP3A4

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
US-9623022-B2 Macrocyclic inhibitors of hepatitis C virus JANSSEN SCIENCES IRELAND UC (IE) 2017-04-18 — — US disclosed
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