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SCHEMBL13707458

SCHEMBL13707458

C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(C(=O)OC)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC

nearest known ligand 0.51

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.45
▸ PPP3CB P16298 1/20 0.45
▸ CYP3A4 P08684 3/20 0.43
▸ MCL1 Q07820 2/20 0.32
▸ P2RX3 P56373 1/20 0.32
▸ CYP1A2 P05177 1/20 0.32
▸ POLB P06746 1/20 0.32
▸ CYP2C19 P33261 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
SCHEMBL10137248 1.00 CTSB (0.45) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL12632844 0.91 CYP3A4 (0.39) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL13201741 0.90 CTSB (0.44) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL13123361 0.89 CYP3A4 (0.48) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL14076841 0.89 CYP3A4 (0.48) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL8243952 0.89 CYP3A4 (0.48) CTSBPPP3CBCYP3A4MCL1P2RX3
SCHEMBL8277215 0.89 CYP3A4 (0.46) CTSBPPP3CBCYP3A4MCL1
SCHEMBL8276182 0.89 CYP3A4 (0.46) CTSBPPP3CBCYP3A4MCL1
SCHEMBL8297676 0.86 CTSB (0.52) CTSBPPP3CBCYP3A4
SCHEMBL10137272 0.86 CTSB (0.52) 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