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Sugi Predict / Compounds / SCHEMBL8248577

SCHEMBL8248577

SCHEMBL8248577

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H]5C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C)n3)nc2c1C

nearest known ligand 0.49

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.49
▸ CTSB P07858 1/20 0.43
▸ ADRB3 P13945 1/20 0.35
▸ ADRA2B P18089 1/20 0.35
▸ ADRA2C P18825 1/20 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
SCHEMBL12658398 0.92 CTSS (0.54) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL8173753 0.85 CTSS (0.67) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL998639 0.84 CTSS (0.62) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL1103924 0.84 CTSS (0.62) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL998637 0.84 CTSS (0.62) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL997488 0.82 CTSS (0.60) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL12040528 0.82 CTSS (0.60) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL997489 0.82 CTSS (0.60) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL8248949 0.82 CTSS (0.60) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL997244 0.82 CTSS (0.60) 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
WO-2007014926-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 — — WO disclosed
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