SCHEMBL2762222

SCHEMBL2762222

N#CSc1c(C(=O)O)cccc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.54
MAPT P10636 2/20 0.46
ALDH1A1 P00352 2/20 0.46
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
KDM4E B2RXH2 2/20 0.46
GAA P10253 1/20 0.46
TDP1 Q9NUW8 2/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
LMNA P02545 1/20 0.42
HTT P42858 1/20 0.42
DTYMK P23919 1/20 0.42
DNA2 P51530 1/20 0.42
CASP6 P55212 1/20 0.42
CTDSP1 Q9GZU7 1/20 0.42
GPR35 Q9HC97 1/20 0.41
POLB P06746 1/20 0.40
CTSD P07339 1/20 0.40
APEX1 P27695 1/20 0.38
CYP1A2 P05177 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
SCHEMBL2213952 0.82 TSHR (0.62) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL21802325 0.80 TSHR (0.58) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL1533771 0.77 TSHR (0.44) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL16049739 0.76 TDP1 (0.41) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL28423348 0.76 TSHR (0.58) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL11569981 0.76 PDE7A (0.46) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL11920168 0.76 TSHR (0.53) TSHRMAPTALDH1A1GAATDP1
SCHEMBL9657224 0.75 TSHR (0.53) TSHRMAPTALDH1A1MEN1KMT2A
Thiocyanic Acid SCHEMBL27796510 0.74 TSHR (0.56) TSHRMAPTALDH1A1MEN1KMT2A
Acetonitrile SCHEMBL28323453 0.74 TSHR (0.60) TSHRMAPTALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8592216-B2 Labeling peptides with tertiary amines and other basic functional groups for improved mass spectrometric analysis WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-11-26 US claimed
US-20100330680-A1 LABELING PEPTIDES WITH TERTIARY AMINES AND OTHER BASIC FUNCTIONAL GROUPS FOR IMPROVED MASS SPECTROMETRIC ANALYSIS WISCONSIN ALUMNI RESEARCH FOUNDATION 2010-12-30 US claimed
US-9770500-B2 S-nitrosylation of glucosylating toxins and uses therefor THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2017-09-26 US disclosed
US-8592216-B2 Labeling peptides with tertiary amines and other basic functional groups for improved mass spectrometric analysis WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-11-26 US disclosed
US-20130005690-A1 S-NITROSYLATION OF GLUCOSYLATING TOXINS AND USES THEREFOR THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2013-01-03 US disclosed
WO-2012166991-A1 S-NITROSYLATION OF GLUCOSYLATING TOXINS AND USES THEREFOR THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEEM (US) 2012-12-06 WO disclosed
US-20100330680-A1 LABELING PEPTIDES WITH TERTIARY AMINES AND OTHER BASIC FUNCTIONAL GROUPS FOR IMPROVED MASS SPECTROMETRIC ANALYSIS WISCONSIN ALUMNI RESEARCH FOUNDATION 2010-12-30 US disclosed
WO-1991019804-A1 SYSTEM FOR EXPRESSING A POLYPEPTIDE SEQUENCE AND EXPOSING IT ON THE SURFACE OF A HOST CELL INSTITUT PASTEUR (FR) 1991-12-26 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 (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-20100330680-A1 LABELING PEPTIDES WITH TERTIARY AMINES AND OTHER BASIC FUNCTIONAL GROUPS FOR IMPROVED MASS SPECTROMETRIC ANALYSIS PTMS, VIP, NGLY1 TSHR 284/4885MAPT 2568/4885ALDH1A1 3718/4885
US-20130005690-A1 S-NITROSYLATION OF GLUCOSYLATING TOXINS AND USES THEREFOR ENGASE, UGCG, NOX1 TSHR 2128/4885MAPT 4567/4885ALDH1A1 1868/4885

“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.