Sugi Predict

Sugi Predict / Compounds / SCHEMBL17212967

SCHEMBL17212967

SCHEMBL17212967

COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)[C@H](C(=O)N(C)CCCC/C=C\[C@@H]4C[C@@H]4C(=O)O)C3)cc(-c3nc(C(C)C)cs3)nc2c1C

nearest known ligand 0.40

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.40
▸ ADRB3 P13945 1/20 0.30
▸ ADRA2B P18089 1/20 0.30
▸ ADRA2C P18825 1/20 0.30

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
SCHEMBL13352032 0.90 CTSS (0.42) CTSSADRB3ADRA2BADRA2C
SCHEMBL7936003 0.88 CTSS (0.42) CTSSADRB3ADRA2BADRA2C
SCHEMBL18768644 0.88 CTSS (0.42) CTSSADRB3ADRA2BADRA2C
SCHEMBL14821901 0.86 CTSS (0.43) CTSSADRB3ADRA2BADRA2C
SCHEMBL7934082 0.84 CTSS (0.43) CTSSADRB3ADRA2BADRA2C
SCHEMBL14457549 0.84 CTSS (0.43) CTSSADRB3ADRA2BADRA2C
SCHEMBL18768476 0.84 CTSS (0.43) CTSSADRB3ADRA2BADRA2C
SCHEMBL18768477 0.84 CTSS (0.43) CTSSADRB3ADRA2BADRA2C
SCHEMBL11936550 0.83 CTSS (0.42) CTSSADRB3ADRA2BADRA2C
SCHEMBL11930627 0.83 CTSS (0.42) CTSSADRB3ADRA2BADRA2C

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