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Sugi Predict / Compounds / SCHEMBL20725825

SCHEMBL20725825

SCHEMBL20725825

O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCCCC4)s3)cc12

nearest known ligand 0.81

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ATIC P31939 13/20 0.81
▸ ALDH1A1 P00352 2/20 0.39
▸ MCOLN3 Q8TDD5 2/20 0.39
▸ THRB P10828 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ HTT P42858 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ TP53 P04637 2/20 0.34
▸ PKM P14618 1/20 0.33

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
SCHEMBL20725843 0.99 ATIC (0.82) ATICALDH1A1MCOLN3THRBMAPT
SCHEMBL17801507 0.90 ATIC (1.00) ATICTHRB
SCHEMBL17808551 0.88 ATIC (1.00) ATIC
SCHEMBL17808554 0.88 ATIC (1.00) ATIC
SCHEMBL17808568 0.88 ATIC (1.00) ATIC
SCHEMBL20725849 0.87 ATIC (0.73) ATICTHRB
SCHEMBL17808607 0.87 ATIC (0.90) ATICTHRB
SCHEMBL19205905 0.87 ATIC (0.90) ATICTHRB
SCHEMBL19205917 0.87 ATIC (0.90) ATICTHRB
SCHEMBL19205907 0.87 ATIC (0.90) ATICTHRB

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-3227279-B1 1-OXO-1,2-DIHYDROISOQUINOLIN-7-YL-(5-SUBSTITUTED-THIOPHEN-2-YL)-SULFONAMIDE COMPOUNDS, FORMULATIONS CONTAINING THOSE COMPOUNDS, AND THEIR USE AS AICARFT INHIBITORS IN THE TREATMENT OF CANCERS LILLY CO ELI (US) 2019-02-13 — — EP disclosed