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SCHEMBL12629385

SCHEMBL12629385

COc1c(F)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5/C=C\CCCCC[C@H](N)C(=O)N4C3)cc(OC(C)C)nc12

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.47
▸ CTSB P07858 1/20 0.46
▸ ADRB3 P13945 1/20 0.45
▸ ADRA2B P18089 1/20 0.45
▸ ADRA2C P18825 1/20 0.45
▸ CYP3A4 P08684 2/20 0.40
▸ ELANE P08246 1/20 0.32
▸ KCNH2 Q12809 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
SCHEMBL16508776 0.93 CYP3A4 (0.47) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6878912 0.93 CYP3A4 (0.47) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL12629524 0.92 CTSS (0.56) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6876241 0.92 CTSS (0.56) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6878059 0.91 CTSS (0.50) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6878937 0.91 CTSS (0.50) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL10061551 0.91 ADRB3 (0.49) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL12629383 0.91 ADRB3 (0.49) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6875944 0.90 CTSS (0.49) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL16508684 0.90 CTSS (0.49) 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-2011063501-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
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