Sugi Predict

Sugi Predict / Compounds / SCHEMBL12417045

SCHEMBL12417045

SCHEMBL12417045

O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccccc2/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1O

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ERN1 O75460 1/20 0.61
▸ ALDH1A1 P00352 13/20 0.61
▸ MAPT P10636 12/20 0.61
▸ KDM4E B2RXH2 4/20 0.61
▸ POLB P06746 4/20 0.61
▸ RECQL P46063 3/20 0.61
▸ BLM P54132 2/20 0.61
▸ NPSR1 Q6W5P4 2/20 0.61
▸ MEN1 O00255 13/20 0.59
▸ KMT2A Q03164 13/20 0.59
▸ HTT P42858 5/20 0.59
▸ L3MBTL1 Q9Y468 3/20 0.59
▸ APAF1 O14727 2/20 0.55
▸ ATM Q13315 1/20 0.55
▸ SAE1 Q9UBE0 1/20 0.55
▸ UBA2 Q9UBT2 1/20 0.55
▸ LMNA P02545 5/20 0.51
▸ TDP1 Q9NUW8 5/20 0.51
▸ NOD2 Q9HC29 1/20 0.51
▸ RAB9A P51151 1/20 0.49

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
SCHEMBL12417015 0.95 MAPT (0.57) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12416870 0.92 ALDH1A1 (0.55) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12416799 0.92 MAPT (0.55) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417013 0.90 APAF1 (0.72) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417055 0.90 ALDH1A1 (0.56) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417017 0.90 ALDH1A1 (0.55) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417026 0.89 MAPT (0.52) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12416899 0.89 MAPT (0.65) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417088 0.88 MAPT (0.71) ERN1ALDH1A1MAPTKDM4EPOLB
SCHEMBL12417020 0.88 ALDH1A1 (0.53) ERN1ALDH1A1MAPTKDM4EPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110172234-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-07-14 — — US disclosed
US-7915245-B2 Using small molecules as binding ligands, for the recruitment of Fas-associated death domain protein, activation of death-inducing signaling complex, caspase-8, and apoptosis in malignant cells; anticarcinogens, antitumor agents; enhanced cellular differentiation, minimizing cytolysis to healthy cells THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-03-29 — — US disclosed
US-20080214547-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS UNIVERSITY OF MARYLAND, BALTIMORE 2008-09-04 — — 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-20080214547-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS BID, BAD, MCL1 ERN1 3328/4885ALDH1A1 3768/4885MAPT 3638/4885
US-20110172234-A1 METHODS AND COMPOSITIONS OF TRAIL-DEATH RECEPTOR AGONISTS/ACTIVATORS BID, BAD, MCL1 ERN1 3328/4885ALDH1A1 3768/4885MAPT 3638/4885

“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.