SCHEMBL4457301

SCHEMBL4457301

CCCCn1cc[n+](C)c1.O=S(=O)([O-])c1ccccc1

nearest known ligand 0.60

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
MAPT P10636 4/20 0.52
SMN1; SMN2 Q16637 4/20 0.52
HTT P42858 3/20 0.52
MEN1 O00255 3/20 0.52
KMT2A Q03164 3/20 0.52
NPSR1 Q6W5P4 2/20 0.52
HSP90AA1 P07900 2/20 0.52
APAF1 O14727 2/20 0.52
NPC1 O15118 1/20 0.52
PLA2G1B P04054 1/20 0.52
MAPK1 P28482 1/20 0.52
RAB9A P51151 1/20 0.52
ATG4B Q9Y4P1 1/20 0.52
ALDH1A1 P00352 5/20 0.44
GAA P10253 1/20 0.44
LMNA P02545 2/20 0.38
TP53 P04637 1/20 0.38
THRB P10828 1/20 0.38
RECQL P46063 1/20 0.38
BLM P54132 1/20 0.38

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
SCHEMBL7462985 0.95 MEN1 (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL7463637 0.95 MEN1 (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL7457714 0.95 MEN1 (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL2230708 0.90 HTT (0.52) MAPTSMN1; SMN2HTTMEN1KMT2A
Lithium SCHEMBL30985259 0.88 HTT (0.51) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL2935751 0.86 LMNA (0.41) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL3027845 0.85 MEN1 (0.48) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL14720371 0.85 HTT (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL2513610 0.85 HTT (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A
SCHEMBL7195915 0.85 HTT (0.61) MAPTSMN1; SMN2HTTMEN1KMT2A

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
US-20090253905-A1 PROCESS FOR THE PREPARATION OF ONIUM SALTS WITH ALKYL- OR ARYLSULFONATE ANIONS OR ALKYL- OR ARYLCARBOXYLATE ANIONS HAVING A LOW HALIDE CONTENT MERCK PATENT GMBH (DE) 2009-10-08 US disclosed
EP-1824827-B1 METHOD FOR PRODUCING ONIUM SALTS COMPRISING ALKYL ANIONS OR ARYL SULFONATE ANIONS OR ALKYL ANIONS OR ARYL CARBOXYLATE ANIONS HAVING A LOW HALIDE CONTENT MERCK PATENT GMBH (DE) 2008-09-17 EP disclosed
EP-1824827-A1 METHOD FOR PRODUCING ONIUM SALTS COMPRISING ALKYL ANIONS OR ARYL SULFONATE ANIONS OR ALKYL ANIONS OR ARYL CARBOXYLATE ANIONS HAVING A LOW HALIDE CONTENT Merck Patent GmbH (DE) 2007-08-29 EP disclosed
WO-2006063656-A1 METHOD FOR PRODUCING ONIUM SALTS COMPRISING ALKYL ANIONS OR ARYL SULFONATE ANIONS OR ALKYL ANIONS OR ARYL CARBOXYLATE ANIONS HAVING A LOW HALIDE CONTENT MERCK PATENT GMBH (DE) 2006-06-22 WO disclosed
EP-1182197-A1 Single step preparation of ionic fluids Solvent Innovation GmbH (DE) 2002-02-27 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 (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-20090253905-A1 PROCESS FOR THE PREPARATION OF ONIUM SALTS WITH ALKYL- OR ARYLSULFONATE ANIONS OR ALKYL- OR ARYLCARBOXYLATE ANIONS HAVING A LOW HALIDE CONTENT ARSA, STS, SCLY MAPT 3921/4885SMN1; SMN2 1709/4885HTT 761/4885

“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.