SCHEMBL16674725

SCHEMBL16674725

CN(C)c1cccc2c(S(=O)(=O)OCCCCCCN=[N+]=[N-])cccc12

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 1/20 0.45
▸ CYP1A2 P05177 1/20 0.44
▸ CYP2C19 P33261 1/20 0.44
▸ HTT P42858 1/20 0.44
▸ HIF1A Q16665 1/20 0.44
▸ TDP1 Q9NUW8 1/20 0.44
▸ L3MBTL1 Q9Y468 1/20 0.44
▸ F2 P00734 3/20 0.43
▸ PRSS1 P07477 3/20 0.43
▸ PRSS2 P07478 3/20 0.43
▸ PRSS3 P35030 3/20 0.43
▸ EDNRA P25101 8/20 0.41
▸ KMT2A Q03164 1/20 0.40
▸ ATM Q13315 1/20 0.40
▸ HDAC4 P56524 1/20 0.40
▸ HDAC10 Q969S8 1/20 0.40
▸ HDAC6 Q9UBN7 1/20 0.40
▸ HDAC5 Q9UQL6 1/20 0.40

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
SCHEMBL16669352 0.91 CA2 (0.49) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL9288054 0.83 CYP1A2 (0.53) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL12200891 0.80 CYP1A2 (0.56) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL13598768 0.77 HDAC4 (0.59) CYP2C19HIF1AF2PRSS1PRSS2
SCHEMBL13989582 0.76 CA2 (0.44) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL13010063 0.76 CA2 (0.46) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL14569242 0.75 CYP1A2 (0.63) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL11888406 0.75 CYP1A2 (0.61) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL1645476 0.74 CA2 (0.52) CA2CYP1A2CYP2C19HTTHIF1A
SCHEMBL13655537 0.74 HDAC4 (0.56) CA2CYP1A2CYP2C19HTTHIF1A

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-20150118179-A1 BIOCIDAL COMPOUNDS AND METHODS FOR USING SAME UNIVERSITY OF MANITOBA (CA) 2015-04-30 — — 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-20150118179-A1 BIOCIDAL COMPOUNDS AND METHODS FOR USING SAME NQO2, DLAT, TYR CA2 1145/4885CYP1A2 1607/4885CYP2C19 1214/4885

“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.

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