SCHEMBL29566840

SCHEMBL29566840

CC(C)c1ccccc1-c1cc(OCC(C)(C)CO)nc(-c2nn(C)cc2S(N)(=O)=O)n1

nearest known ligand 0.34

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 2/20 0.34
▸ F10 P00742 2/20 0.34
▸ PRSS1 P07477 2/20 0.34
▸ PRSS2 P07478 2/20 0.34
▸ PRSS3 P35030 2/20 0.34
▸ NUDT1 P36639 1/20 0.34
▸ CA12 O43570 1/20 0.33
▸ CA1 P00915 1/20 0.33
▸ CA2 P00918 1/20 0.33
▸ CA9 Q16790 1/20 0.33
▸ TRPC5 Q9UL62 1/20 0.32
▸ JMJD6 Q6NYC1 1/20 0.31
▸ USP1 O94782 5/20 0.31
▸ RORC P51449 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
SCHEMBL26808381 0.75 HTR1A (0.41) TRPC5USP1
SCHEMBL29566529 0.75 HTR1A (0.41) TRPC5USP1
SCHEMBL24309523 0.71 POLB (0.36) F2PRSS1PRSS2PRSS3NUDT1
SCHEMBL29566755 0.71 POLB (0.36) F2PRSS1PRSS2PRSS3NUDT1
SCHEMBL24309764 0.71 USP1 (0.32) NUDT1TRPC5USP1
SCHEMBL26808408 0.62 HTR1A (0.45) TRPC5USP1
SCHEMBL26808420 0.61 HTR1A (0.44) TRPC5USP1
SCHEMBL26808363 0.60 ALDH1A1 (0.35) TRPC5USP1
SCHEMBL8628190 0.58 F10 (0.48) F2F10PRSS1PRSS2PRSS3
SCHEMBL26806923 0.58 MAPT (0.51) NUDT1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4225748-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR Vertex Pharmaceuticals Incorporated (US) 2023-08-16 — — EP disclosed
WO-2022076627-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2022-04-14 — — WO disclosed
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