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SCHEMBL13409558

SCHEMBL13409558

C=CC1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O

nearest known ligand 0.75

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.75
▸ PPP3CB P16298 1/20 0.75
▸ CYP3A4 P08684 1/20 0.48
▸ ABCC1 P33527 1/20 0.47
▸ ABCC2 Q92887 1/20 0.47
▸ ABCG2 Q9UNQ0 1/20 0.47

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
SCHEMBL13409524 1.00 CTSB (0.75) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL13409533 0.96 CTSB (0.70) CTSBPPP3CBCYP3A4
SCHEMBL13409508 0.94 CTSB (0.68) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL14092827 0.92 CTSB (0.65) CTSBPPP3CBCYP3A4
SCHEMBL13443843 0.91 CTSB (0.63) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL13409509 0.91 CTSB (0.62) CTSBPPP3CBCYP3A4
SCHEMBL13409556 0.90 CTSB (0.63) CTSBPPP3CBCYP3A4
SCHEMBL13409499 0.90 CTSB (0.61) CTSBPPP3CBABCC1ABCC2ABCG2
SCHEMBL10137142 0.88 CTSB (0.72) CTSBPPP3CBCYP3A4
SCHEMBL13707444 0.88 CTSB (0.72) 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-7705146-B2 Hepatitis C inhibitor peptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-27 — — US disclosed
US-7705146-B2 Hepatitis C inhibitor peptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-27 — — US disclosed