SCHEMBL13396799

SCHEMBL13396799

CCOC(=O)CCC[N+](C)(C)C

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.57
▸ ADRA2A P08913 1/20 0.56
▸ ADRA1A P35348 1/20 0.56
▸ MAPT P10636 1/20 0.54
▸ BLM P54132 1/20 0.54
▸ ACHE P22303 1/20 0.52
▸ GAA P10253 2/20 0.46
▸ MGAM O43451 1/20 0.46
▸ SI P14410 1/20 0.46
▸ MGAM2 Q2M2H8 1/20 0.46
▸ PGR P06401 2/20 0.46
▸ NR1I2 O75469 1/20 0.46
▸ ADORA3 P0DMS8 1/20 0.46
▸ PTGS2 P35354 1/20 0.46
▸ PDE4D Q08499 1/20 0.46
▸ ALDH1A1 P00352 2/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ ALOX15 P16050 1/20 0.43
▸ TSHR P16473 1/20 0.43
▸ HSD17B10 Q99714 1/20 0.43

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
Hydrochloric Acid SCHEMBL31375742 0.98 MAPT (0.57) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL10716866 0.92 CYP1A2 (0.53) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL8444876 0.91 CYP1A2 (0.48) CYP1A2ADRA2AADRA1AMAPTBLM
Bromide SCHEMBL10716902 0.90 CYP1A2 (0.52) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL10256716 0.86 ADRA2A (0.60) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL9630534 0.86 ADRA2A (0.67) CYP1A2ADRA2AADRA1AMAPTBLM
Hydrochloric Acid SCHEMBL11909677 0.84 MAPT (0.61) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL9302047 0.84 DGKA (0.50) CYP1A2ADRA2AADRA1AMAPTBLM
SCHEMBL15625159 0.83 BBOX1 (0.57) CYP1A2ADRA2AADRA1AMAPTBLM
Bromide SCHEMBL1671983 0.82 BBOX1 (0.55) CYP1A2ADRA2AADRA1AMAPTBLM

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-3935954-A1 APPLICATION OF ?-QUATERNARY AMMONIUM BUTYRATE COMPOUND IN PREPARATION OF ANIMAL FEED ADDITIVE Peng, Xianfeng (CN) 2022-01-12 — — EP disclosed
US-20100105144-A1 ONIUM SALTS AND USE THEREOF FOR DETECTING AND ASSAYING METALS COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2010-04-29 — — 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-20100105144-A1 ONIUM SALTS AND USE THEREOF FOR DETECTING AND ASSAYING METALS SLC30A7, SLC30A5, AS3MT CYP1A2 974/4885ADRA2A 4414/4885ADRA1A 4121/4885

“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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