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Sugi Predict / Compounds / SCHEMBL1101716

SCHEMBL1101716

SCHEMBL1101716

COc1ccc2c(OC3CC4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl

nearest known ligand 0.77

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.77
▸ CTSB P07858 1/20 0.54
▸ ADRB3 P13945 1/20 0.40
▸ ADRA2B P18089 1/20 0.40
▸ ADRA2C P18825 1/20 0.40
▸ CYP3A4 P08684 2/20 0.36

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
SCHEMBL996433 1.00 CTSS (0.77) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL996435 1.00 CTSS (0.77) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL1101725 1.00 CTSS (0.77) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL996434 1.00 CTSS (0.77) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL19213214 1.00 CTSS (0.77) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL14848988 0.94 CTSS (0.86) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL19213209 0.94 CTSS (0.86) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995839 0.94 CTSS (0.86) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995841 0.94 CTSS (0.86) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995840 0.94 CTSS (0.86) CTSSCTSBADRB3ADRA2BADRA2C

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
US-8153800-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2012-04-10 — — US disclosed
US-8153800-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2012-04-10 — — US disclosed
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