SCHEMBL521887

SCHEMBL521887

Cc1noc(CCc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.45
ALDH1A1 P00352 3/20 0.45
EDNRB P24530 2/20 0.42
EDNRA P25101 2/20 0.42
KCNJ1 P48048 2/20 0.41
KCNH2 Q12809 2/20 0.41
LMNA P02545 2/20 0.40
LOXL2 Q9Y4K0 1/20 0.40
POLB P06746 1/20 0.40
ACHE P22303 1/20 0.40
HSD17B10 Q99714 1/20 0.40
HRH3 Q9Y5N1 1/20 0.39
KMT2A Q03164 2/20 0.39
MAPT P10636 2/20 0.39
CYP19A1 P11511 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
GAA P10253 1/20 0.38

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
SCHEMBL522589 0.87 ALDH1A1 (0.47) ALDH1A1KCNJ1KCNH2LMNAPOLB
SCHEMBL521563 0.87 ALDH1A1 (0.44) ALDH1A1LMNAPOLBKMT2AMAPT
SCHEMBL520852 0.87 SMN1; SMN2 (0.44) TSHRALDH1A1LMNAKMT2AMAPT
SCHEMBL521703 0.85 RAB9A (0.54) ALDH1A1KCNJ1KCNH2LMNAPOLB
SCHEMBL3454669 0.74 KMT2A (0.39) ALDH1A1LMNAKMT2AMAPTNPC1
SCHEMBL3292782 0.74 TSHR (0.75) TSHRALDH1A1KCNJ1KCNH2LOXL2
SCHEMBL6612124 0.73 MAPT (0.39) ALDH1A1LMNAKMT2AMAPTNPC1
SCHEMBL4002576 0.72 SIRT2 (0.48) TSHRALDH1A1KCNJ1KCNH2LOXL2
SCHEMBL7655225 0.72 ACHE (0.75) TSHRALDH1A1KCNJ1KCNH2LMNA
SCHEMBL10033921 0.72 ALDH1A1 (0.44) ALDH1A1EDNRBEDNRALMNAKMT2A

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-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
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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 TSHR 3940/4885ALDH1A1 195/4885EDNRB 1924/4885

“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.