SCHEMBL31129883

SCHEMBL31129883

O=[N+]([O-])c1ccc(-n2ccnn2)cc1Br

nearest known ligand 0.46

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 13/20 0.46
CYP19A1 P11511 5/20 0.46
KEAP1 Q14145 1/20 0.42
AAK1 Q2M2I8 1/20 0.39

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
SCHEMBL10727148 0.82 HPGD (0.51) NOTUMCYP19A1KEAP1
SCHEMBL29697321 0.82 HPGD (0.51) NOTUMCYP19A1KEAP1
SCHEMBL25218344 0.79 ALDH1A1 (0.43) NOTUMCYP19A1AAK1
SCHEMBL31277054 0.79 ALDH1A1 (0.43) NOTUMCYP19A1AAK1
SCHEMBL1260021 0.74 NOTUM (0.55) NOTUMCYP19A1KEAP1
SCHEMBL20536197 0.73 CYP19A1 (0.52) NOTUMCYP19A1AAK1
SCHEMBL30412461 0.73 NOTUM (0.72) NOTUMKEAP1
SCHEMBL2627225 0.73 NOTUM (0.59) NOTUMKEAP1
SCHEMBL20766489 0.71 NOTUM (0.41) NOTUMCYP19A1KEAP1
SCHEMBL31717453 0.71 TSHR (0.49) NOTUM

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
WO-2024158872-A1 1,3-INDOLE-PROPANAMIDE INHIBITORS OF SARS-COV-2 PLPRO/NSP3 AND DERIVATIVES THEREOF THE ROCKEFELLER UNIVERSITY (US) 2024-08-02 WO disclosed