SCHEMBL2147229

SCHEMBL2147229

O=[C]Oc1cc([N+](=O)[O-])ccc1O

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.53
TSHR P16473 3/20 0.53
GPR35 Q9HC97 2/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
TP53 P04637 1/20 0.53
HPGD P15428 1/20 0.53
MAPK1 P28482 1/20 0.53
GAA P10253 2/20 0.51
THRB P10828 1/20 0.51
ERN1 O75460 1/20 0.49
HTT P42858 2/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
HSP90AA1 P07900 1/20 0.43
TDP1 Q9NUW8 4/20 0.42
ALOX15 P16050 1/20 0.42
PKM P14618 1/20 0.41
POLB P06746 1/20 0.41
TTR P02766 1/20 0.40
KCNMA1 Q12791 1/20 0.40
KDM4E B2RXH2 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
SCHEMBL20924804 0.85 ALDH1A1 (0.51) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL7296254 0.81 GPR35 (0.50) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL31493924 0.79 HTT (0.66) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL221924 0.79 HTT (0.66) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL8588024 0.78 HTT (0.60) ALDH1A1SMN1; SMN2HPGDMAPK1HTT
Potassium Ion SCHEMBL1531373 0.77 HTT (0.64) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL22534526 0.77 HTT (0.64) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL31296069 0.77 HTT (0.64) ALDH1A1TSHRGPR35SMN1; SMN2TP53
Ammonia Solution, Strong SCHEMBL28302337 0.77 HTT (0.64) ALDH1A1TSHRGPR35SMN1; SMN2TP53
SCHEMBL1531372 0.77 HTT (0.64) ALDH1A1TSHRGPR35SMN1; SMN2TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2710380-B1 METHOD OF DETECTION OF AMINO ACID SEQUENCE AND/OR IDENTIFICATION OF PEPTIDES AND PROTEINS, BY USE OF A NEW DERIVATIZATION REAGENT AND SYNTHESIS OF 5-FORMYL-BENZENE-1,3-DISULPHONIC ACID AS DERIVATIZATION REAGENT RUDJER BOSKOVIC INST (HR) 2017-06-28 EP disclosed
US-9581601-B2 Method of detection of amino acid sequence and/or identification of peptides and proteins, by use of a new derivatization reagent and synthesis of 5-formyl-benzene-1,3-disulphonic acid as derivatization reagent RUDJER BOSKOVIC INSTITUTE (HR) 2017-02-28 US disclosed
US-20150233937-A1 METHOD OF DETECTION OF AMINO ACID SEQUENCE AND/OR IDENTIFICATION OF PEPTIDES AND PROTEINS, BY USE OF A NEW DERIVATIZATION REAGENT AND SYNTHESIS OF 5-FORMYL-BENZENE-1,3-DISULPHONIC ACID AS DERIVATIZATION REAGENT RUDJER BOSKOVIC INSTITUTE (HR) 2015-08-20 US disclosed
EP-2710380-A1 METHOD OF DETECTION OF AMINO ACID SEQUENCE AND/OR IDENTIFICATION OF PEPTIDES AND PROTEINS, BY USE OF A NEW DERIVATIZATION REAGENT AND SYNTHESIS OF 5-FORMYL-BENZENE-1,3-DISULPHONIC ACID AS DERIVATIZATION REAGENT Rudjer Boskovic Institute (HR) 2014-03-26 EP disclosed
US-8647880-B2 Mass spectrometry-based protein identification method with selective N-terminus derivatization Rudjer Bosckovic Institute (HR) 2014-02-11 US disclosed
EP-2529233-B1 MASS SPECTROMETRY-BASED PROTEIN IDENTIFICATION RUDJER BOSKOVIC INST (HR) 2013-10-23 EP disclosed
EP-2529233-A2 MASS SPECTROMETRY-BASED PROTEIN IDENTIFICATION Rudjer Boskovic Institute (HR) 2012-12-05 EP disclosed
WO-2012156764-A1 METHOD OF DETECTION OF AMINO ACID SEQUENCE AND/OR IDENTIFICATION OF PEPTIDES AND PROTEINS, BY USE OF A NEW DERIVATIZATION REAGENT AND SYNTHESIS OF 5-FORMYL-BENZENE-1,3-DISULPHONIC ACID AS DERIVATIZATION REAGENT RUDJER BOSKOVIC INSTITUTE (HR) 2012-11-22 WO disclosed
US-20110212531-A1 Mass Spectrometry-Based Protein Identification Method RUDJER BOSKOVIC INSTITUTE (HR) 2011-09-01 US disclosed
WO-2011089453-A2 MASS SPECTROMETRY-BASED PROTEIN IDENTIFICATION RUDJER BOSKOVIC INSTITUTE (HR) 2011-07-28 WO 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-20150233937-A1 METHOD OF DETECTION OF AMINO ACID SEQUENCE AND/OR IDENTIFICATION OF PEPTIDES AND PROTEINS, BY USE OF A NEW DERIVATIZATION REAGENT AND SYNTHESIS OF 5-FORMYL-BENZENE-1,3-DISULPHONIC ACID AS DERIVATIZATION REAGENT PTMS, FABP5, FPR1 ALDH1A1 3275/4885TSHR 2840/4885GPR35 1621/4885

“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.