Sugi Predict

Sugi Predict / Compounds / SCHEMBL380403

SCHEMBL380403

SCHEMBL380403

O=[N+]([O-])c1ccccc1CC(O)(O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.51
▸ TSHR P16473 1/20 0.51
▸ HPGD P15428 1/20 0.47
▸ NPSR1 Q6W5P4 1/20 0.45
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ CYP2C19 P33261 2/20 0.43
▸ POLB P06746 1/20 0.43
▸ NPC1 O15118 2/20 0.41
▸ RAB9A P51151 2/20 0.41
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ MEN1 O00255 2/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ CYP2D6 P10635 1/20 0.41
▸ HTT P42858 1/20 0.41
▸ CA12 O43570 1/20 0.40
▸ MAOB P27338 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ LMNA P02545 1/20 0.40
▸ GPR35 Q9HC97 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 0.81 NPSR1 (0.49) ALDH1A1TSHRHPGDNPSR1NPC1
SCHEMBL9782584 0.77 ALDH1A1 (0.51) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL4951926 0.77 ALDH1A1 (0.51) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL20651114 0.75 ALDH1A1 (0.58) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL10796484 0.75 ALDH1A1 (0.63) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL1691854 0.75 ALDH1A1 (0.58) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL8479614 0.75 ALDH1A1 (0.53) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL8479632 0.75 ALDH1A1 (0.53) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL1667872 0.74 ALDH1A1 (0.56) ALDH1A1TSHRHPGDL3MBTL1CYP2C19
SCHEMBL380404 0.74 NPSR1 (0.49) ALDH1A1TSHRHPGDNPSR1NPC1

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 38 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
US-10683393-B2 Methods of solid freeform fabrication RICOH CO., LTD. (JP) 2020-06-16 — — US disclosed
WO-2018005980-A1 COMPOSITIONS AND DIAGNOSTIC METHODS RELATED TO TRANSTHYRETIN AMYLOID DISEASES THE SCRIPPS RESEARCH INSTITUTE (US) 2018-01-04 — — WO disclosed
US-20170260328-A1 Methods for Solid Freeform Fabrication RICOH CO., LTD. (JP) 2017-09-14 — — US disclosed
US-9695280-B2 Methods for solid freeform fabrication RICOH CO., LTD. (JP) 2017-07-04 — — US 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-20160257783-A1 Methods for Solid Freeform Fabrication RICOH CO., LTD. (JP) 2016-09-08 — — US disclosed
EP-3064526-A1 METHODS FOR SOLID FREEFORM FABRICATION Ricoh Company, Ltd. (JP) 2016-09-07 — — 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
EP-1983949-A1 DRUG DELIVERY SYSTEM Lumemed Limited (GB) 2008-10-29 — — EP disclosed
WO-2007085804-A1 DRUG DELIVERY SYSTEM LUMEMED LIMITED (GB) 2007-08-02 — — WO 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 ALDH1A1 4372/4885TSHR 2934/4885HPGD 2945/4885
US-20090149631-A1 Methods and compositions for protein labeling using lipoic acid ligases HLCS, ACSL5, ACSL1 ALDH1A1 2093/4885TSHR 4081/4885HPGD 2250/4885
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE DLAT, FABP7, ACSL1 ALDH1A1 1130/4885TSHR 1871/4885HPGD 3370/4885

“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.