SCHEMBL2003294

SCHEMBL2003294

O=[N+]([O-])c1ccc(N2CCCNCC2)nc1

nearest known ligand 0.76

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.76
ALDH1A1 P00352 4/20 0.74
LMNA P02545 1/20 0.74
ALOX12 P18054 1/20 0.74
NPSR1 Q6W5P4 1/20 0.74
CYP1A2 P05177 2/20 0.62
CYP2C9 P11712 1/20 0.62
HPGD P15428 1/20 0.62
MEN1 O00255 4/20 0.59
KMT2A Q03164 4/20 0.59
ATM Q13315 1/20 0.59
HTR3E A5X5Y0 1/20 0.55
HTR3B O95264 1/20 0.55
CYP3A4 P08684 1/20 0.55
SLC6A4 P31645 1/20 0.55
CYP2C19 P33261 1/20 0.55
THPO P40225 1/20 0.55
HTR3A P46098 1/20 0.55
HTR3D Q70Z44 1/20 0.55
HTR3C Q8WXA8 1/20 0.55

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
SCHEMBL670110 0.94 MAPT (0.74) MAPTALDH1A1LMNAALOX12NPSR1
Hydrochloric Acid SCHEMBL2254485 0.93 MAPT (0.72) MAPTALDH1A1LMNAALOX12NPSR1
Hydrochloric Acid SCHEMBL27757811 0.93 MAPT (0.72) MAPTALDH1A1LMNAALOX12NPSR1
SCHEMBL238818 0.87 MAPT (1.00) MAPTALDH1A1LMNAALOX12NPSR1
SCHEMBL29739445 0.87 MAPT (0.93) MAPTALDH1A1LMNAALOX12NPSR1
SCHEMBL940256 0.87 MAPT (0.93) MAPTALDH1A1LMNAALOX12NPSR1
SCHEMBL1981875 0.85 MAPT (1.00) MAPTALDH1A1LMNAALOX12NPSR1
Trifluoroacetic Acid SCHEMBL1724842 0.83 MAPT (0.59) MAPTALDH1A1LMNAALOX12NPSR1
Tert-Butyl Formate SCHEMBL27729961 0.81 MAPT (0.56) MAPTALDH1A1LMNAALOX12NPSR1
SCHEMBL28901609 0.81 MAPT (0.67) MAPTALDH1A1LMNAALOX12NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7960556-B2 Thiadiazole derivatives for the treatment of neuro-degenerative diseases NV REMYND (BE) 2011-06-14 US disclosed
US-20100144709-A1 THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO-DEGENERATIVE DISEASES NV REMYND (BE) 2010-06-10 US disclosed
EP-2094677-A1 THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO-DEGENERATIVE DISEASES NV Remynd (BE) 2009-09-02 EP disclosed
EP-1457488-B1 Intermediates for use in the preparation of urea compounds having muscarinic receptor antagonist activity THERAVANCE INC (US) 2009-08-12 EP disclosed
WO-2008061781-A1 THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO-DEGENERATIVE DISEASES NV REMYND (BE) 2008-05-29 WO disclosed
EP-1673092-B1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA IP NV (BE) 2007-08-15 EP disclosed
US-7238709-B2 Therapeutic carbamates THERAVANCE, INC. (US) 2007-07-03 US disclosed
US-20070032477-A1 Pteridine derivatives useful for making pharmaceutical compositions 4 AZA BIOSCIENCE NV (BE) 2007-02-08 US disclosed
EP-1673092-A1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA Bioscience nv (BE) 2006-06-28 EP disclosed
WO-2005039587-A1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA BIOSCIENCE NV (BE) 2005-05-06 WO disclosed
EP-1243268-A1 MEDICINAL COMPOSITION Nippon Shinyaku Co., Ltd. (JP) 2002-09-25 EP disclosed
EP-1156045-A1 AMIDE DERIVATIVES AND DRUG COMPOSITIONS Nippon Shinyaku Co., Ltd. (JP) 2001-11-21 EP 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-20070032477-A1 Pteridine derivatives useful for making pharmaceutical compositions TPMT, TYMS, TNF MAPT 919/4885ALDH1A1 1733/4885LMNA 2825/4885
US-20100144709-A1 THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO-DEGENERATIVE DISEASES SNCA, PARK7, PRNP MAPT 4/4885ALDH1A1 608/4885LMNA 1913/4885

“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.