SCHEMBL522192

SCHEMBL522192

O=C(CCc1ccc([N+](=O)[O-])cc1)c1ccccc1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.64
MAPT P10636 3/20 0.64
CES2 O00748 1/20 0.57
CES1 P23141 1/20 0.57
LTA4H P09960 1/20 0.57
PLA2G2A P14555 1/20 0.57
NPC1 O15118 3/20 0.55
RAB9A P51151 3/20 0.55
SMN1; SMN2 Q16637 2/20 0.55
TAAR1 Q96RJ0 1/20 0.55
HTR1A P08908 1/20 0.54
TSHR P16473 1/20 0.54
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
AGTR1 P30556 1/20 0.53
HTT P42858 1/20 0.53
CASP3 P42574 1/20 0.53
SENP8 Q96LD8 1/20 0.53
SENP7 Q9BQF6 1/20 0.53
SENP6 Q9GZR1 1/20 0.53

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
SCHEMBL4477185 0.86 CES1 (0.70) ALDH1A1MAPTCES2CES1LTA4H
SCHEMBL1304505 0.84 RAB9A (0.64) ALDH1A1MAPTCES1NPC1RAB9A
SCHEMBL4319309 0.83 CES2 (0.61) ALDH1A1MAPTCES2CES1LTA4H
SCHEMBL732355 0.83 ALDH1A1 (0.63) ALDH1A1MAPTCES2CES1NPC1
SCHEMBL1304544 0.82 MAPT (0.68) ALDH1A1MAPTNPC1RAB9AMEN1
SCHEMBL4471667 0.81 MAPT (0.63) ALDH1A1MAPTCES1TSHRMEN1
SCHEMBL350869 0.81 TSHR (0.63) ALDH1A1MAPTNPC1RAB9ASMN1; SMN2
SCHEMBL15524969 0.80 TDP1 (0.77) ALDH1A1MAPTCES1NPC1RAB9A
SCHEMBL28251466 0.80 TDP1 (0.77) ALDH1A1MAPTCES1NPC1RAB9A
SCHEMBL30572 0.80 TDP1 (0.77) ALDH1A1MAPTCES1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120029197-A1 Method for Preparing Sulfur-Containing Compounds THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2012-02-02 US claimed
EP-2376444-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS The Royal College of Surgeons in Ireland (IE) 2011-10-19 EP claimed
WO-2010066450-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2010-06-17 WO claimed
EP-2196456-A1 A method for preparing sulfur-containing compounds Royal College of Surgeons in Ireland (IE) 2010-06-16 EP claimed
EP-2772488-A1 2,4,5-trisubstituted thiazole compounds,preparation methods,pharmaceutical compositions and medical uses thereof Institute of Pharmacology and Toxicology Academy of Military Medical Sciences P.L. A. China (CN) 2014-09-03 EP disclosed
EP-2042494-B1 2,4,5-TRISUBSTITUTED THIAZOLE COMPOUNDS,PREPARATION METHODS, PHARMACEUTICAL COMPOSITIONS AND MEDICAL USES THEREOF INST PHARM & TOXICOLOGY AMMS (CN) 2014-07-09 EP disclosed
US-20120029197-A1 Method for Preparing Sulfur-Containing Compounds THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2012-02-02 US disclosed
US-20120029197-A1 Method for Preparing Sulfur-Containing Compounds THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2012-02-02 US disclosed
US-8053581-B2 Trisubstituted thiazole compounds, preparations methods, pharmaceutical compositions and medicals uses thereof Institute of Pharmacology and Toxicology Academy of Military Medical Sciences P.L.C. China (CN) 2011-11-08 US disclosed
EP-2376444-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS The Royal College of Surgeons in Ireland (IE) 2011-10-19 EP disclosed
EP-2376444-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS The Royal College of Surgeons in Ireland (IE) 2011-10-19 EP disclosed
WO-2010066450-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2010-06-17 WO disclosed
WO-2010066450-A1 A METHOD FOR PREPARING SULFUR-CONTAINING COMPOUNDS THE ROYAL COLLEGE OF SURGEONS IN IRELAND (IE) 2010-06-17 WO disclosed
EP-2196456-A1 A method for preparing sulfur-containing compounds Royal College of Surgeons in Ireland (IE) 2010-06-16 EP disclosed
EP-2196456-A1 A method for preparing sulfur-containing compounds Royal College of Surgeons in Ireland (IE) 2010-06-16 EP disclosed
US-20090298832-A1 TRISUBSTITUTED THIAZOLE COMPOUNDS, PREPARATIONS METHODS, PHARMACEUTICAL COMPOSITIONS AND MEDICALS USES THEREOF INSTITUTE OF PHARMACOLOGY AND TOXICOLOGY ACADEMY OF MILITARY MEDICAL SCIENCES P.L.A. CHINA (CN) 2009-12-03 US disclosed
EP-2042494-A1 2,4,5-TRISUBSTITUTED THIAZOLE COMPOUNDS,PREPARATION METHODS, PHARMACEUTICAL COMPOSITIONS AND MEDICAL USES THEREOF Institute of Pharmacology and Toxicology Academy of Military Medical Sciences P.L.A. (CN) 2009-04-01 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-20120029197-A1 Method for Preparing Sulfur-Containing Compounds SULT1E1, SULT1A1, TST ALDH1A1 195/4885MAPT 4581/4885CES2 2121/4885
US-20090298832-A1 TRISUBSTITUTED THIAZOLE COMPOUNDS, PREPARATIONS METHODS, PHARMACEUTICAL COMPOSITIONS AND MEDICALS USES THEREOF CETP, PLTP, MTTP ALDH1A1 2114/4885MAPT 2273/4885CES2 149/4885

“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.