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Sugi Predict / Compounds / SCHEMBL13707477

SCHEMBL13707477

SCHEMBL13707477

C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc3cc(OC)c(C)cc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

nearest known ligand 0.63

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.63
▸ PPP3CB P16298 1/20 0.63
▸ CYP3A4 P08684 1/20 0.52

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
SCHEMBL10170508 0.93 CTSB (0.62) CTSBPPP3CBCYP3A4
SCHEMBL10137539 0.92 CTSB (0.73) CTSBPPP3CBCYP3A4
SCHEMBL14432950 0.88 CTSB (0.63) CTSBPPP3CBCYP3A4
SCHEMBL10137466 0.87 CTSB (0.68) CTSBPPP3CB
SCHEMBL8297686 0.86 CTSB (0.64) CTSBPPP3CBCYP3A4
SCHEMBL14393045 0.86 CTSB (0.64) CTSBPPP3CBCYP3A4
SCHEMBL10137252 0.85 CTSB (0.72) CTSBPPP3CBCYP3A4
SCHEMBL8299194 0.85 CTSB (0.72) CTSBPPP3CBCYP3A4
SCHEMBL12140911 0.85 CTSB (0.75) CTSBPPP3CBCYP3A4
SCHEMBL8299557 0.84 CTSB (0.80) CTSBPPP3CBCYP3A4

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-7585845-B2 Hepatitis C inhibitor compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-08 — — US disclosed
US-7585845-B2 Hepatitis C inhibitor compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-08 — — US disclosed