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SCHEMBL13915581

SCHEMBL13915581

COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)C=[N+]=[N-])nc4cc(OC)ccc34)C[C@H]1C(=O)N2

nearest known ligand 0.55

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.55
▸ ADRA2B P18089 1/20 0.55
▸ ADRA2C P18825 1/20 0.55
▸ CTSB P07858 1/20 0.43
▸ CYP3A4 P08684 2/20 0.34
▸ CTSS P25774 1/20 0.33

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
SCHEMBL13915583 0.92 ADRB3 (0.59) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13915582 0.92 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509410 0.91 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13915577 0.89 ADRB3 (0.56) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509465 0.88 ADRB3 (0.55) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509449 0.86 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL14031195 0.86 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13915585 0.86 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509475 0.86 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4
SCHEMBL13509456 0.86 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSBCYP3A4

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-7504378-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-17 — — US disclosed
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