SCHEMBL29566401

SCHEMBL29566401

CCc1c(Oc2ccc(N3CCNCC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cc(C)cc1C

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ NOD2 Q9HC29 11/20 0.36
▸ RIPK2 O43353 10/20 0.36
▸ ACVR1 Q04771 10/20 0.36
▸ GUSB P08236 1/20 0.34
▸ HTR6 P50406 1/20 0.33
▸ AXL P30530 2/20 0.33
▸ MERTK Q12866 2/20 0.33
▸ EGFR P00533 1/20 0.33
▸ LCK P06239 1/20 0.33
▸ JAK3 P52333 1/20 0.33
▸ BTK Q06187 1/20 0.33
▸ TNK2 Q07912 1/20 0.33
▸ FLT3 P36888 1/20 0.32

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
SCHEMBL24310021 1.00 NOD2 (0.36) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL26811472 0.94 NOD2 (0.36) NOD2RIPK2ACVR1HTR6EGFR
SCHEMBL26811465 0.94 NOD2 (0.41) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL29567543 0.93 LCK (0.37) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL24310035 0.93 LCK (0.37) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL29567256 0.92 NOD2 (0.36) NOD2RIPK2ACVR1HTR6AXL
SCHEMBL24309496 0.92 NOD2 (0.36) NOD2RIPK2ACVR1HTR6AXL
SCHEMBL24310104 0.90 NOD2 (0.36) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL29566496 0.90 NOD2 (0.36) NOD2RIPK2ACVR1GUSBHTR6
SCHEMBL24310067 0.88 HTR6 (0.37) NOD2RIPK2ACVR1GUSBHTR6

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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