SCHEMBL3208699

SCHEMBL3208699

O=[C]C(Cc1ccccc1)[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CPA1 P15085 6/20 0.46
CYP1A2 P05177 1/20 0.39
EPHX1 P07099 1/20 0.39
ALDH1A1 P00352 1/20 0.38
ALPI P09923 1/20 0.37
PKM P14618 1/20 0.37
PTGS1 P23219 1/20 0.37
XIAP P98170 1/20 0.37
SLC7A5 Q01650 1/20 0.37
NPC1 O15118 1/20 0.37
TP53 P04637 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
ALPL P05186 1/20 0.37
POLB P06746 1/20 0.37
ALPG P10696 1/20 0.37
SLC6A2 P23975 2/20 0.36
TAAR1 Q96RJ0 2/20 0.36
MAOA P21397 1/20 0.36
SLC6A4 P31645 1/20 0.36

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
SCHEMBL187342 0.75 CPA1 (0.52) CPA1CYP1A2EPHX1ALDH1A1ALPI
SCHEMBL5610245 0.74 CPA1 (0.50) CPA1CYP1A2EPHX1ALDH1A1ALPI
SCHEMBL6129430 0.73 CPA1 (0.42) CPA1CYP1A2EPHX1ALDH1A1NPC1
SCHEMBL6129431 0.73 CPA1 (0.42) CPA1CYP1A2EPHX1ALDH1A1NPC1
SCHEMBL7054868 0.73 CPA1 (0.42) CPA1CYP1A2EPHX1ALDH1A1NPC1
SCHEMBL5609130 0.72 CPA1 (0.49) CPA1CYP1A2EPHX1ALDH1A1ALPI
SCHEMBL1204735 0.72 EPHX1 (0.52) CPA1EPHX1ALPIPKMPTGS1
SCHEMBL11036512 0.72 CPA1 (0.49) CPA1NPC1TP53RAB9ASMN1; SMN2
SCHEMBL5609129 0.72 CPA1 (0.49) CPA1CYP1A2EPHX1ALDH1A1ALPI
SCHEMBL9624229 0.72 CPA1 (0.49) CPA1CYP1A2EPHX1ALDH1A1ALPI

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2067770-B1 PROCESS FOR PRODUCTION OF SULFONIC ACID ESTER WAKO PURE CHEM IND LTD (JP) 2017-04-12 EP disclosed
EP-2821395-A2 Novel disulfonic acid ester as an additive for an electrolyte for a lithium secondary battery Wako Pure Chemical Industries, Ltd. (JP) 2015-01-07 EP disclosed
US-8716513-B2 Process for production of bis-quaternary ammonium salt, and novel intermediate WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2014-05-06 US disclosed
US-8269038-B2 Process for production of sulfonic acid ester WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2012-09-18 US disclosed
EP-2463266-A1 PROCESS FOR PRODUCTION OF BIS-QUATERNARY AMMONIUM SALT, AND NOVEL INTERMEDIATE Wako Pure Chemical Industries, Ltd. (JP) 2012-06-13 EP disclosed
US-20120130107-A1 PROCESS FOR PRODUCTION OF BIS-QUATERNARY AMMONIUM SALT, AND NOVEL INTERMEDIATE WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2012-05-24 US disclosed
US-20100041916-A1 PROCESS FOR PRODUCTION OF SULFONIC ACID ESTER WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2010-02-18 US disclosed
EP-2067770-A1 PROCESS FOR PRODUCTION OF SULFONIC ACID ESTER Wako Pure Chemical Industries, Ltd. (JP) 2009-06-10 EP disclosed
US-3936478-A Process for the preparation of desmosterol derivatives TEIJIN LIMITED (JA) 1976-02-03 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 (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-20100041916-A1 PROCESS FOR PRODUCTION OF SULFONIC ACID ESTER SULT1A1, SULT2A1, STS CPA1 2562/4885CYP1A2 337/4885EPHX1 485/4885
US-20120130107-A1 PROCESS FOR PRODUCTION OF BIS-QUATERNARY AMMONIUM SALT, AND NOVEL INTERMEDIATE ASS1, C1S, FHIT CPA1 3145/4885CYP1A2 1756/4885EPHX1 3540/4885

“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.