SCHEMBL5745107

SCHEMBL5745107

CN(C)[n+]1ccccc1.O=S(=O)([O-])c1ccccc1

nearest known ligand 0.39

Known targets — ChEMBL curated mechanism

CHRNA1CHRNB1CHRNDCHRNECHRNG

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.37
CA9 Q16790 3/20 0.37
HTR6 P50406 2/20 0.37
CA2 P00918 2/20 0.37
PSIP1 O75475 1/20 0.36
MEN1 O00255 3/20 0.36
MAPT P10636 3/20 0.36
KMT2A Q03164 3/20 0.36
MAPK1 P28482 2/20 0.36
TDP1 Q9NUW8 2/20 0.36
POLB P06746 1/20 0.36
LMNA P02545 1/20 0.36
HSD11B1 P28845 1/20 0.36
APOBEC3G Q9HC16 1/20 0.35
ALDH1A1 P00352 4/20 0.34
GAA P10253 2/20 0.34
KDM4E B2RXH2 2/20 0.34
NPC1 O15118 1/20 0.34
PKM P14618 1/20 0.34
RAB9A P51151 1/20 0.34

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
SCHEMBL528809 0.89 CA12 (0.45) CA12CA9CA2MAPTMAPK1
Toluene SCHEMBL4224326 0.81 CA12 (0.43) CA12CA9CA2MAPTTDP1
SCHEMBL18227925 0.80 CA12 (0.31) CA12CA9CA2
SCHEMBL528808 0.80 HTR2A (0.35) CA12CA9HTR6CA2MEN1
SCHEMBL15823402 0.79 ALDH1A1 (0.45) CA12CA9HTR6CA2PSIP1
SCHEMBL1981609 0.75 HTR6 (0.55) CA12CA9HTR6CA2PSIP1
SCHEMBL20583771 0.75 HTR6 (0.55) CA12CA9HTR6CA2PSIP1
SCHEMBL2042047 0.75 HTR6 (0.55) CA12CA9HTR6CA2PSIP1
SCHEMBL20533805 0.75 HTR6 (0.55) CA12CA9HTR6CA2PSIP1
SCHEMBL20533807 0.75 HTR6 (0.55) CA12CA9HTR6CA2PSIP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1288213-B1 PROCESS FOR PREPARING OPTICALLY ACTIVE 2- 6-(HYDROXY-METHYL)-1,3-DIOXAN-4-YL|ACETIC ACID DERIVATIVES KANEKA CORP (JP) 2006-11-29 EP disclosed
US-20060246557-A1 Process for preparing optically active 2-[6-(hydroxy-methyl)-1,3-dioxan-4-yl] acetic acid derivatives KANEKA CORPORATION (JP) 2006-11-02 US disclosed
US-7094594-B2 Process for preparing optically active 2-[6-(hydroxy-methyl)-1,3-dioxan-4-yl] acetic acid derivatives KANEKA CORPORATION (JP) 2006-08-22 US disclosed
US-20050080277-A1 Process for preparing optically active 2-[6-(hydroxy-methyl)-1,3-dioxan-4-yl] acetic acid derivatives KANEKA CORPORATION (JP) 2005-04-14 US disclosed
EP-1288213-A1 PROCESS FOR PREPARING OPTICALLY ACTIVE 2- 6-(HYDROXY-METHYL)-1,3-DIOXAN-4-YL]ACETIC ACID DERIVATIVES KANEKA CORPORATION (JP) 2003-03-05 EP 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 (2 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-20060246557-A1 Process for preparing optically active 2-[6-(hydroxy-methyl)-1,3-dioxan-4-yl] acetic acid derivatives HAAO, APEH, HPD CA12 1738/4885CA9 462/4885HTR6 476/4885
US-20050080277-A1 Process for preparing optically active 2-[6-(hydroxy-methyl)-1,3-dioxan-4-yl] acetic acid derivatives HAAO, APEH, HPD CA12 1667/4885CA9 446/4885HTR6 537/4885

“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.