SCHEMBL3391394

SCHEMBL3391394

COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3n2S(=O)(=O)c2ccc(OCC(=O)OCCS(=O)(=O)c3ccc(C)cc3)cc2)c1C

nearest known ligand 0.33

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PSEN1 P49768 1/20 0.32
PSEN2 P49810 1/20 0.32
APH1B Q8WW43 1/20 0.32
NCSTN Q92542 1/20 0.32
APH1A Q96BI3 1/20 0.32
PSENEN Q9NZ42 1/20 0.32
ALDH1A1 P00352 1/20 0.32
TP53 P04637 1/20 0.32
TSHR P16473 1/20 0.32
MAPK1 P28482 1/20 0.32
HTT P42858 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
GAA P10253 1/20 0.31
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C19 P33261 1/20 0.30
ATM Q13315 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
SCHEMBL3388385 0.96 PSEN1 (0.31) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL3391377 0.88 ALDH1A1 (0.33) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL13337314 0.88 PSEN1 (0.37) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5763026 0.84 ATP4A (0.38) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5763540 0.84 ALDH1A1 (0.41) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL3393354 0.83 ALDH1A1 (0.32) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL4781367 0.83 PSEN1 (0.37) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5760319 0.82 CYP2C9 (0.38) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5762524 0.82 MAPT (0.39) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL5763462 0.81 ATP4A (0.39) PSEN1PSEN2APH1BNCSTNAPH1A

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
US-20100113524-A1 Prodrugs of proton pump inhibitors including the (1h-pyrrol-1-yl)-1h-benzimidazole moiety ALEVIUM PHARMACEUTICALS, INC. 2010-05-06 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100113524-A1 Prodrugs of proton pump inhibitors including the (1h-pyrrol-1-yl)-1h-benzimidazole moiety ABCB11, ATP6AP1, PAH PSEN1 2718/4885PSEN2 4131/4885APH1B 3663/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.