SCHEMBL489333

SCHEMBL489333

O=[N+]([O-])c1cc(Br)ccc1S

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S100A4 P26447 1/20 0.49
TRPV1 Q8NER1 1/20 0.49
ERN1 O75460 1/20 0.41
PKM P14618 1/20 0.38
MAPK1 P28482 1/20 0.38
RAB9A P51151 1/20 0.38
CYP3A4 P08684 2/20 0.37
ALDH1A1 P00352 1/20 0.37
CASP6 P55212 1/20 0.37
CYP1A2 P05177 1/20 0.37
GABRP O00591 1/20 0.37
GABRD O14764 1/20 0.37
GABRA1 P14867 1/20 0.37
GABRB1 P18505 1/20 0.37
GABRG2 P18507 1/20 0.37
GABRB3 P28472 1/20 0.37
GABRA5 P31644 1/20 0.37
GABRA3 P34903 1/20 0.37
GABRA2 P47869 1/20 0.37
GABRB2 P47870 1/20 0.37

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
SCHEMBL1561802 0.80 TSHR (0.56) S100A4TRPV1ERN1PKMMAPK1
SCHEMBL24508 0.78 S100A4 (0.56) S100A4TRPV1ERN1PKMMAPK1
SCHEMBL1970698 0.78 CASP6 (0.39) MAPK1CYP3A4ALDH1A1CASP6LMNA
SCHEMBL29395434 0.78 S100A4 (0.56) S100A4TRPV1ERN1PKMMAPK1
SCHEMBL204357 0.78 S100A4 (0.61) S100A4TRPV1ERN1PKMMAPK1
SCHEMBL28618 0.77 TDP1 (0.61) S100A4MAPK1ALDH1A1CYP1A2LMNA
SCHEMBL3282011 0.77 S100A4 (0.50) S100A4TRPV1ERN1PKMMAPK1
SCHEMBL7524 0.75 HPGD (0.62) S100A4TRPV1ERN1MAPK1RAB9A
SCHEMBL2873685 0.75 VCAM1 (0.56) S100A4TRPV1MAPK1TSHRTDP1
SCHEMBL16655574 0.75 S100A4 (0.49) S100A4TRPV1ERN1PKMMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160194299-A1 COMPOUNDS FOR TREATMENT OF DRUG RESISTANT AND PERSISTENT TUBERCULOSIS THE CALIFORNIA INSTITUTE FOR BIOMEDICAL RESEARCH 2016-07-07 US disclosed
US-20160194299-A1 COMPOUNDS FOR TREATMENT OF DRUG RESISTANT AND PERSISTENT TUBERCULOSIS THE CALIFORNIA INSTITUTE FOR BIOMEDICAL RESEARCH 2016-07-07 US disclosed
WO-2014190199-A1 COMPOUNDS FOR TREATMENT OF DRUG RESISTANT AND PERSISTENT TUBERCULOSIS THE CALIFORNIA INSTITUTE FOR BIOMEDICAL RESEARCH (US) 2014-11-27 WO disclosed
US-20120108637-A1 Fused Bicyclic-Substituted Amines as Histamine-3 Receptor Ligands ABBOTT LABORATORIES (US) 2012-05-03 US disclosed
US-20120108637-A1 Fused Bicyclic-Substituted Amines as Histamine-3 Receptor Ligands ABBOTT LABORATORIES (US) 2012-05-03 US disclosed
US-20120108637-A1 Fused Bicyclic-Substituted Amines as Histamine-3 Receptor Ligands ABBOTT LABORATORIES (US) 2012-05-03 US disclosed
US-8106088-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2012-01-31 US disclosed
US-8106088-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2012-01-31 US disclosed
US-8106088-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2012-01-31 US disclosed
EP-2311831-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands Abbott Laboratories (US) 2011-04-20 EP disclosed
US-7358263-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2008-04-15 US disclosed
US-7358263-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2008-04-15 US disclosed
US-7094790-B2 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES (US) 2006-08-22 US disclosed
US-20060142325-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBVIE INC. 2006-06-29 US disclosed
EP-1620434-A1 FUSED BICYCLIC-SUBSTITUTED AMINES AS HISTAMINE-3 RECEPTOR LIGANDS Abbott Laboratories (US) 2006-02-01 EP disclosed
US-20040248899-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBVIE INC. 2004-12-09 US disclosed
WO-2004101559-A1 FUSED BICYCLIC-SUBSTITUTED AMINES AS HISTAMINE-3 RECEPTOR LIGANDS ABBOTT LABORATORIES (US) 2004-11-25 WO disclosed
US-20040224953-A1 e.g., 4-{2-[2-(2-(R)-Methyl-pyrrolidin-1-yl)-ethyl]-benzothiazol-5-yl}-benzonitrile; useful for treating conditions and disorders related to memory and cognition processes, neurological processes, cardiovascular function, and body weight. ABBOTT LABORATORIES 2004-11-11 US disclosed
US-20040224952-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands ABBOTT LABORATORIES 2004-11-11 US disclosed
US-4074046-A REACTING NITROGENEOUS COMPOUND WITH CARBON MONOXIDE AMERICAN CYANAMID COMPANY (US) 1978-02-14 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 (6 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-20040248899-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands HRH3, HRH4, HRH1 S100A4 1968/4885TRPV1 241/4885ERN1 3788/4885
US-20040224953-A1 e.g., 4-{2-[2-(2-(R)-Methyl-pyrrolidin-1-yl)-ethyl]-benzothiazol-5-yl}-benzonitrile; useful for treating conditions and disorders related to memory and cognition processes, neurological processes, cardiovascular function, and body weight. HRH4, HRH3, HRH2 S100A4 1180/4885TRPV1 218/4885ERN1 2079/4885
US-20060142325-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands HRH3, HRH4, HRH2 S100A4 2082/4885TRPV1 226/4885ERN1 4606/4885
US-20160194299-A1 COMPOUNDS FOR TREATMENT OF DRUG RESISTANT AND PERSISTENT TUBERCULOSIS FNTB, PGLS, EP300 S100A4 3026/4885TRPV1 3374/4885ERN1 1636/4885
US-20120108637-A1 Fused Bicyclic-Substituted Amines as Histamine-3 Receptor Ligands HRH3, HRH4, HRH2 S100A4 2082/4885TRPV1 226/4885ERN1 4606/4885
US-20040224952-A1 Fused bicyclic-substituted amines as histamine-3 receptor ligands HRH3, HRH4, HRH1 S100A4 1968/4885TRPV1 241/4885ERN1 3788/4885

“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.