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Sugi Predict / Compounds / SCHEMBL17199850

SCHEMBL17199850

SCHEMBL17199850

COc1ccc(CN2CCCCCC=CCCC(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4cc(-c5nc(C(C)C)cs5)nc5c(C)c(OC)ccc45)C[N+]3C2=O)cc1

nearest known ligand 0.55

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.55
▸ CTSB P07858 1/20 0.35
▸ ADRB3 P13945 1/20 0.34
▸ ADRA2B P18089 1/20 0.34
▸ ADRA2C P18825 1/20 0.34

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
SCHEMBL995785 0.92 CTSS (0.48) CTSSADRB3ADRA2BADRA2C
SCHEMBL995673 0.90 CTSS (0.47) CTSSADRB3ADRA2BADRA2C
SCHEMBL1070883 0.82 CTSS (0.75) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL16092820 0.79 CTSS (0.75) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL1103803 0.78 CTSS (0.71) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995669 0.78 CTSS (0.71) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995668 0.78 CTSS (0.71) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL995667 0.78 CTSS (0.71) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL10303858 0.77 CTSS (0.67) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL17621103 0.73 CTSS (0.52) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2937339-A1 Macrocylic inhibitors of hepatitis c virus Janssen Sciences Ireland UC (IE) 2015-10-28 — — EP disclosed
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