SCHEMBL243609

SCHEMBL243609

NCC(c1ccc(O)cc1)c1ccc(O)cc1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.62
HTR3A P46098 2/20 0.62
NFKB1 P19838 2/20 0.62
HIF1A Q16665 2/20 0.62
TSHR P16473 1/20 0.62
ALOX15 P16050 3/20 0.60
KDM4E B2RXH2 3/20 0.60
TDP1 Q9NUW8 2/20 0.60
APEX1 P27695 1/20 0.60
HTR2A P28223 2/20 0.59
CHRNB2 P17787 1/20 0.54
CHRNA4 P43681 1/20 0.54
ESR1 P03372 5/20 0.46
SLC6A2 P23975 2/20 0.46
CYP2C19 P33261 2/20 0.46
LMNA P02545 2/20 0.46
CYP3A4 P08684 2/20 0.46
MAPT P10636 2/20 0.46
CYP1A2 P05177 1/20 0.46
PGR P06401 1/20 0.46

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
Hydrochloric Acid SCHEMBL8186728 0.97 TDP1 (0.64) TAAR1HTR3ANFKB1HIF1ATSHR
Bromide SCHEMBL28653897 0.97 TAAR1 (0.60) TAAR1HTR3ANFKB1HIF1ATSHR
SCHEMBL4974933 0.93 TAAR1 (0.73) TAAR1HTR3ANFKB1HIF1ATSHR
Formic Acid SCHEMBL7606175 0.89 TAAR1 (0.52) TAAR1HTR3ANFKB1HIF1ATSHR
SCHEMBL27346456 0.79 TAAR1 (0.62) TAAR1HTR3ANFKB1HIF1ATSHR
SCHEMBL1595841 0.78 ESR1 (0.50) TAAR1HTR3ANFKB1HIF1ATSHR
SCHEMBL1596715 0.78 ESR1 (0.50) TAAR1HTR3ANFKB1HIF1ATSHR
Octopamine SCHEMBL1650462 0.77 TAAR1 (1.00) TAAR1HTR3ANFKB1HIF1ATSHR
Octopamine SCHEMBL3489184 0.77 TAAR1 (1.00) TAAR1HTR3ANFKB1HIF1ATSHR
SCHEMBL15858513 0.77 TAAR1 (0.60) TAAR1HTR3ANFKB1HIF1ATSHR

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 49 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2322525-B1 Purine derivatives for use as adenosin A2A receptor agonists NOVARTIS AG (CH) 2013-09-18 EP disclosed
US-8318750-B2 Organic compounds NOVARTIS AG (NL) 2012-11-27 US disclosed
US-8258141-B2 Organic compounds NOVARTIS AG (CH) 2012-09-04 US disclosed
EP-2044070-B1 PURINE DERIVATIVES AS A2A AGONISTS NOVARTIS AG (CH) 2012-08-22 EP disclosed
US-8188100-B2 Adenosine derivatives as A2A receptor agonists NOVARTIS AG (CH) 2012-05-29 US disclosed
US-8188100-B2 Adenosine derivatives as A2A receptor agonists NOVARTIS AG (CH) 2012-05-29 US disclosed
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 EP disclosed
US-8114877-B2 Antiinflammatory agnets; chronic obstructive pulmonary diseases NOVARTIS AG (CH) 2012-02-14 US disclosed
US-20120004212-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
US-20120004247-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 US disclosed
WO-2007121923-A1 PURINE DERIVATIVES AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 WO disclosed
WO-2007121924-A2 BISADENOSINE COMPOUNDS AS ADENOSINE A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 WO disclosed
WO-2007121919-A1 PURINE DERIVATIVES WITH ACTIVITY TO THE ADENOSINE A2A RECEPTOR NOVARTIS AG (CH) 2007-11-01 WO disclosed
WO-2007121920-A2 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 WO disclosed
EP-1841768-A1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS Novartis AG (CH) 2007-10-10 EP disclosed
WO-2007017652-A2 ARYLAKYLAMINES FOR THE TREATMENT OF CANCER ASTRAZENECA AB (SE) 2007-02-15 WO disclosed
WO-2006097260-A1 ADENOSINE DERIVATIVES HAVING A2A RECEPTOR ACTIVITY NOVARTIS AG (CH) 2006-09-21 WO disclosed
WO-2006074925-A1 PURINE DERIVATIVES ACTING AS A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2006-07-20 WO disclosed
EP-1069132-B1 Bicyclic derivatives of amino-pyrazinones, process of preparation and pharmaceutical compositions comprising them SERVIER LAB (FR) 2003-10-01 EP disclosed
EP-1069132-A1 Bicyclic derivatives of amino-pyrazinones, process of preparation and pharmaceutical compositions comprising them ADIR ET COMPAGNIE (FR) 2001-01-17 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-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 TAAR1 2082/4885HTR3A 477/4885NFKB1 2006/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 TAAR1 2082/4885HTR3A 477/4885NFKB1 2006/4885

“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.