SCHEMBL3049417

SCHEMBL3049417

Nc1nc2c(OC(F)(F)F)cc(Br)cc2s1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NSD1 Q96L73 1/20 0.54
LMNA P02545 3/20 0.46
NPC1 O15118 2/20 0.46
RAB9A P51151 2/20 0.46
HSD17B10 Q99714 2/20 0.46
CYP3A4 P08684 2/20 0.46
SCN4A P35499 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
GMNN O75496 1/20 0.46
USP2 O75604 1/20 0.46
TP53 P04637 1/20 0.46
CYP1A2 P05177 1/20 0.46
ADORA3 P0DMS8 1/20 0.46
GAA P10253 1/20 0.46
CYP2C9 P11712 1/20 0.46
PKM P14618 1/20 0.46
ALOX15 P16050 1/20 0.46
NFKB1 P19838 1/20 0.46
SLC6A2 P23975 1/20 0.46
BLM P54132 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
SCHEMBL21054913 0.80 NSD1 (0.58) NSD1LMNAHSD17B10CYP3A4SMN1; SMN2
SCHEMBL19900619 0.78 CYP3A4 (0.43) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL23195868 0.77 NPC1 (0.42) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL9185915 0.76 CYP3A4 (0.56) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL21328391 0.76 SMN1; SMN2 (0.46) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL30266049 0.76 SMN1; SMN2 (0.46) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL31389515 0.76 LMNA (0.46) NSD1LMNANPC1RAB9AHSD17B10
SCHEMBL4129004 0.75 NSD1 (0.47) NSD1LMNAHSD17B10CYP3A4TP53
SCHEMBL1420069 0.75 CYP3A4 (0.64) LMNANPC1RAB9AHSD17B10CYP3A4
Bromide SCHEMBL9189616 0.75 CYP3A4 (0.55) NSD1LMNANPC1RAB9AHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2010-03-25 US disclosed
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2008-05-29 US disclosed
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ALANINE ALEXANDER 2008-05-08 US disclosed
EP-1303272-B1 BENZOTHIAZOLE DERIVATIVES FOR THE TREATMENT OF ALZHEIMER'S DISEASE AND PARKINSON'S DISEASE HOFFMANN LA ROCHE (CH) 2008-02-13 EP disclosed
US-7317007-B2 Benzothiazole derivatives with activity as adenosine receptor ligands HOFFMANN-LA ROCHE INC. (US) 2008-01-08 US disclosed
EP-1797878-A2 Benzothiazole derivatives F. Hoffmann-La Roche AG (CH) 2007-06-20 EP disclosed
US-20060003986-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER 2006-01-05 US disclosed
US-6963000-B2 Benzothiazole derivatives with activity as adenosine receptor ligands HOFFMAN-LA ROCHE INC. (US) 2005-11-08 US disclosed
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2005-02-03 US disclosed
US-6835732-B2 Modulation of the adenosine A2A receptor; cardioprotective agents; antiischemic agents; antihypoxia agents; central nervous system disorders, Alzheimer's disease, Parkinson's disease, anxiolytic agents; antidepressants; analgesics HOFFMAN-LA ROCHE INC. 2004-12-28 US disclosed
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2003-09-18 US disclosed
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ALANINE ALEXANDER (FR) 2003-07-03 US disclosed
EP-1303272-A2 BENZOTHIAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 EP disclosed
US-6521754-B2 Such as N-4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl)-2-methyl-isoni cotinamide HOFFMAN-LA ROCHE INC. 2003-02-18 US disclosed
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands F.HOFFMANN-LA ROCHE AG (CH) 2002-04-18 US disclosed
WO-2001097786-A2 BENZOTHIAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-12-27 WO 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 (8 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-20060003986-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 NSD1 3843/4885LMNA 3923/4885NPC1 1587/4885
US-20080108809-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 NSD1 3843/4885LMNA 3923/4885NPC1 1587/4885
US-20080125419-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 NSD1 3632/4885LMNA 4033/4885NPC1 1559/4885
US-20030125318-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 NSD1 3843/4885LMNA 3923/4885NPC1 1587/4885
US-20030176695-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 NSD1 3843/4885LMNA 3923/4885NPC1 1587/4885
US-20050026906-A1 Benzothiazole derivatives with actitvity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 NSD1 3890/4885LMNA 4494/4885NPC1 2029/4885
US-20100075959-A1 BENZOTHIAZOLE DERIVATIVES WITH ACTIVITY AS ADENOSINE RECEPTOR LIGANDS ADORA2A, ADORA1, ADORA3 NSD1 3632/4885LMNA 4033/4885NPC1 1559/4885
US-20020045615-A1 Benzothiazole derivatives with activity as adenosine receptor ligands ADORA2A, ADORA1, ADORA3 NSD1 3843/4885LMNA 3923/4885NPC1 1587/4885

“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.