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SCHEMBL17212947

SCHEMBL17212947

C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(O)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.44
▸ PPP3CB P16298 1/20 0.44
▸ CYP3A4 P08684 1/20 0.36
▸ ABCC1 P33527 1/20 0.35
▸ ABCC2 Q92887 1/20 0.35
▸ ABCG2 Q9UNQ0 1/20 0.35
▸ CTSS P25774 1/20 0.34
▸ MCL1 Q07820 1/20 0.31

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
SCHEMBL7936992 0.94 CTSB (0.48) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL8242872 0.91 CTSB (0.48) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL2215312 0.91 CTSB (0.48) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL9978730 0.89 CTSB (0.50) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL13385446 0.88 CTSB (0.42) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL8250301 0.88 CTSB (0.42) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL1688355 0.87 CTSB (0.53) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL16021111 0.86 CTSS (0.41) CTSBPPP3CBCYP3A4ABCC1ABCC2
SCHEMBL17213007 0.84 CTSB (0.37) CTSBPPP3CBCTSS
SCHEMBL9978732 0.83 CTSB (0.48) CTSBPPP3CBCYP3A4ABCC1ABCC2

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
EP-2937339-A1 Macrocylic inhibitors of hepatitis c virus Janssen Sciences Ireland UC (IE) 2015-10-28 — — EP disclosed