SCHEMBL21610532

SCHEMBL21610532

CC[S+]([O-])c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc(Br)n1C

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 1/20 0.45
▸ MEN1 O00255 1/20 0.34
▸ NPC1 O15118 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ STAT3 P40763 1/20 0.34
▸ STAT1 P42224 1/20 0.34
▸ CASP3 P42574 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ SENP8 Q96LD8 1/20 0.34
▸ SENP7 Q9BQF6 1/20 0.34
▸ SENP6 Q9GZR1 1/20 0.34

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
SCHEMBL21610523 0.86 POLB (0.41) POLB
SCHEMBL16612441 0.83 POLB (0.44) POLBMEN1NPC1ALDH1A1STAT3
SCHEMBL19712009 0.83 POLB (0.41) POLB
SCHEMBL17609333 0.80 POLB (0.40) POLBMEN1NPC1ALDH1A1STAT3
SCHEMBL21610552 0.80 POLB (0.38) POLBMEN1NPC1ALDH1A1RAB9A
SCHEMBL24701905 0.80 MEN1 (0.39) POLBMEN1ALDH1A1KMT2A
SCHEMBL21610556 0.80 POLB (0.37) POLBMEN1ALDH1A1KMT2A
SCHEMBL21610551 0.79 POLB (0.34) POLBMEN1NPC1ALDH1A1STAT3
SCHEMBL15868304 0.79 POLB (0.42) POLBMEN1NPC1ALDH1A1STAT3
SCHEMBL23934201 0.79 POLB (0.42) POLBMEN1NPC1ALDH1A1STAT3

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-2020002082-A1 HETEROCYCLENE DERIVATIVES AS PEST CONTROL AGENTS BAYER AKTIENGESELLSCHAFT (DE) 2020-01-02 — — WO disclosed
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