SCHEMBL29568076

SCHEMBL29568076

CCc1c(Oc2ccc(C3CCNCC3O)cc2)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1ccccc1CC(C)C

nearest known ligand 0.32

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ JAK2 O60674 1/20 0.32
▸ JAK3 P52333 1/20 0.32
▸ PTK2 Q05397 1/20 0.32
▸ HTR1A P08908 3/20 0.31
▸ HTR7 P34969 3/20 0.31
▸ ALK Q9UM73 1/20 0.31

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
SCHEMBL24309889 1.00 JAK2 (0.32) JAK2JAK3PTK2HTR1AHTR7
SCHEMBL24309890 0.89 HTR1A (0.32) HTR1AHTR7ALK
SCHEMBL29566792 0.89 HTR1A (0.32) HTR1AHTR7ALK
SCHEMBL24310367 0.86 ALK (0.31) ALK
SCHEMBL29567020 0.85 HTR1A (0.34) JAK2JAK3PTK2HTR1AHTR7
SCHEMBL24310616 0.85 HTR1A (0.34) JAK2JAK3PTK2HTR1AHTR7
SCHEMBL29566802 0.84 JAK2 (0.37) JAK2JAK3PTK2ALK
SCHEMBL24309714 0.84 JAK2 (0.37) JAK2JAK3PTK2ALK
SCHEMBL24310022 0.83 EGFR (0.35) JAK3HTR1AHTR7
SCHEMBL26811513 0.82 AURKA (0.36) HTR1AHTR7

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
Send feedback