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Sugi Predict / Compounds / SCHEMBL18745516

SCHEMBL18745516

SCHEMBL18745516

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5CCCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.52
▸ ADRB3 P13945 1/20 0.46
▸ ADRA2B P18089 1/20 0.46
▸ ADRA2C P18825 1/20 0.46
▸ CYP3A4 P08684 2/20 0.37
▸ CTSB P07858 2/20 0.30
▸ PPP3CB P16298 1/20 0.30

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
SCHEMBL8253638 0.91 CTSS (0.63) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL7877564 0.90 CTSS (0.51) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL18745469 0.89 CTSS (0.51) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL12170825 0.88 CTSS (0.50) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL7877630 0.87 CTSS (0.49) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL1101981 0.85 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL996846 0.85 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL996844 0.85 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL996847 0.85 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCYP3A4
SCHEMBL1104023 0.85 CTSS (0.56) 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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