SCHEMBL380404

SCHEMBL380404

O=[N+]([O-])c1ccccc1C(O)(CO)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.49
ALDH1A1 P00352 6/20 0.47
TSHR P16473 1/20 0.47
TDP1 Q9NUW8 3/20 0.44
GPR35 Q9HC97 1/20 0.44
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
CTSD P07339 1/20 0.42
NPC1 O15118 1/20 0.42
RECQL P46063 1/20 0.42
RAB9A P51151 1/20 0.42
PDK1 Q15118 1/20 0.41
PDK2 Q15119 1/20 0.41
PDK3 Q15120 1/20 0.41
PDK4 Q16654 1/20 0.41
HTT P42858 1/20 0.41
HPGD P15428 1/20 0.40
PLAU P00749 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
SCHEMBL4944661 0.85 NPSR1 (0.49) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL4372849 0.80 NPSR1 (0.55) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL8331183 0.77 NPSR1 (0.60) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL2956140 0.77 NPSR1 (0.60) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL11427505 0.77 NPSR1 (0.51) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL7528689 0.74 NPSR1 (0.57) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL5180040 0.74 NPSR1 (0.51) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL380403 0.74 ALDH1A1 (0.51) NPSR1ALDH1A1TSHRGPR35MEN1
SCHEMBL15284094 0.73 NPSR1 (0.59) NPSR1ALDH1A1TSHRTDP1GPR35
SCHEMBL1999849 0.72 ALDH1A1 (0.50) NPSR1ALDH1A1TSHRTDP1GPR35

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 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9168389-B2 Harmonic generation for activation of species and/or delivery of species to a target environment MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-10-27 US claimed
US-20140234938-A1 HARMONIC GENERATION FOR ACTIVATION OF SPECIES AND/OR DELIVERY OF SPECIES TO A TARGET ENVIRONMENT CHILDREN'S MEDICAL CENTER CORPORATION (US) 2014-08-21 US claimed
US-8246754-B2 Process for removing ink from printed substrate HEWLETT-PACKARD DEVELOPMENT COMPANY, L.P. (US) 2012-08-21 US claimed
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2021-07-01 US disclosed
WO-2018005980-A1 COMPOSITIONS AND DIAGNOSTIC METHODS RELATED TO TRANSTHYRETIN AMYLOID DISEASES THE SCRIPPS RESEARCH INSTITUTE (US) 2018-01-04 WO disclosed
WO-2017095806-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2017-06-08 WO disclosed
US-9284541-B2 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2016-03-15 US disclosed
US-9168389-B2 Harmonic generation for activation of species and/or delivery of species to a target environment MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-10-27 US disclosed
US-20150125904-A1 PROBE INCORPORATION MEDIATED BY ENZYMES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-07 US disclosed
US-8951547-B2 Drug delivery system LUMEMED LIMITED (GB) 2015-02-10 US disclosed
US-8871456-B2 Probe incorporation mediated by enzymes MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-10-28 US disclosed
US-8137925-B2 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-03-20 US disclosed
EP-2408783-A2 BIOMOLECULAR LABELLING USING MULTIFUNCTIONAL BIOTIN ANALOGUES University Of Nottingham (GB) 2012-01-25 EP disclosed
WO-2010106347-A2 BIOMOLECULAR LABELLING USING MULTIFUNCTIONAL BIOTIN ANALOGUES UNIVERSITY OF NOTTINGHAM (GB) 2010-09-23 WO disclosed
US-20090149631-A1 Methods and compositions for protein labeling using lipoic acid ligases MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-06-11 US disclosed
WO-2009064366-A2 METHODS AND COMPOSITIONS FOR PROTEIN LABELING USING LIPOIC ACID LIGASES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2009-05-22 WO disclosed
US-20090030261-A1 DRUG DELIVERY SYSTEM LUMEMED LIMITED (GB) 2009-01-29 US disclosed
US-7172877-B2 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-02-06 US disclosed
US-20050233389-A1 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2005-10-20 US disclosed
US-20040209317-A1 Methods and compositions for peptide and protein labeling MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2004-10-21 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 (3 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-20050233389-A1 Methods and compositions for peptide and protein labeling HLCS, BTD, QPCTL NPSR1 2241/4885ALDH1A1 4372/4885TSHR 2934/4885
US-20090149631-A1 Methods and compositions for protein labeling using lipoic acid ligases HLCS, ACSL5, ACSL1 NPSR1 4319/4885ALDH1A1 2093/4885TSHR 4081/4885
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE DLAT, FABP7, ACSL1 NPSR1 3699/4885ALDH1A1 1130/4885TSHR 1871/4885

“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.