Sugi Predict

Sugi Predict / Compounds / SCHEMBL17213007

SCHEMBL17213007

SCHEMBL17213007

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)CN1)C(=O)OCC

nearest known ligand 0.40

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.37
▸ PPP3CB P16298 1/20 0.37
▸ CTSS P25774 1/20 0.36

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
SCHEMBL10156683 0.93 CTSS (0.42) CTSBPPP3CBCTSS
SCHEMBL8248937 0.90 CTSB (0.41) CTSBPPP3CBCTSS
SCHEMBL2212114 0.90 CTSB (0.41) CTSBPPP3CBCTSS
SCHEMBL8250198 0.87 CTSB (0.36) CTSBPPP3CBCTSS
SCHEMBL3277398 0.87 CTSB (0.36) CTSBPPP3CBCTSS
SCHEMBL8250133 0.87 CTSB (0.36) CTSBPPP3CBCTSS
Hydrochloric Acid SCHEMBL9978681 0.86 CTSB (0.44) CTSBPPP3CBCTSS
Hydrochloric Acid SCHEMBL9978677 0.86 CTSB (0.44) CTSBPPP3CBCTSS
SCHEMBL16021099 0.85 CTSS (0.44) CTSBPPP3CBCTSS
SCHEMBL17212947 0.84 CTSB (0.44) CTSBPPP3CBCTSS

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