SCHEMBL939986

SCHEMBL939986

COc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3c(NCc3cccs3)c2C#N)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
THRB P10828 2/20 0.44
SCD O00767 2/20 0.44
IRAK4 Q9NWZ3 1/20 0.42
LMNA P02545 3/20 0.40
ADORA2A P29274 1/20 0.40
ADORA1 P30542 1/20 0.40
MAPT P10636 5/20 0.40
KMT2A Q03164 4/20 0.40
MEN1 O00255 3/20 0.40
ABCG2 Q9UNQ0 2/20 0.40
CYP2C9 P11712 2/20 0.40
USP2 O75604 2/20 0.40
CYP2C19 P33261 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
CLK4 Q9HAZ1 2/20 0.40
RECQL P46063 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TP53 P04637 1/20 0.40
DYRK1A Q13627 1/20 0.40
BCHE P06276 1/20 0.40

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
SCHEMBL940867 0.88 KMT2A (0.43) SCDLMNAADORA2AADORA1MAPT
SCHEMBL2011630 0.88 ADORA2A (0.42) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL5784594 0.88 EGFR (0.49) SCDIRAK4ADORA2AADORA1MAPT
SCHEMBL5224949 0.87 ADORA3 (0.48) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL940803 0.87 ADORA2A (0.41) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL5319229 0.87 MAPT (0.42) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL940828 0.86 MAPT (0.43) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL940755 0.86 KMT2A (0.40) THRBLMNAMAPTKMT2AMEN1
SCHEMBL941318 0.85 MAPT (0.42) LMNAADORA2AADORA1MAPTKMT2A
SCHEMBL942101 0.84 KMT2A (0.39) LMNAADORA2AADORA1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8071601-B2 Aminoquinoline derivatives and their use as adenosine A3 ligands SANOFI-AVENTIS (FR) 2011-12-06 US disclosed
US-20110112092-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS SANOFI-AVENTIS (FR) 2011-05-12 US disclosed
US-20110009626-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS SANOFI-AVENTIS (FR) 2011-01-13 US disclosed
US-7799922-B2 Aminoquinoline derivatives and their use as adenosine A3 ligands SANOFI-AVENTIS (FR) 2010-09-21 US disclosed
US-20090247745-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS SANOFI-AVENTIS (FR) 2009-10-01 US disclosed
US-7547696-B2 Such as 4-methoxy-N-[6-(morpholin-4-yl)-4-benzylamino-3-cyanoquinolin-2-yl]-benzamide; improved solubility SANOFI-AVENTIS (FR) 2009-06-16 US disclosed
EP-1663982-B1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS SANOFI AVENTIS (FR) 2007-11-21 EP disclosed
US-20060211689-A1 Aminoquinoline derivatives and their use as adenosine A3 ligands SANOFI-AVENTIS U.S. LLC (US) 2006-09-21 US disclosed
EP-1663982-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS Sanofi-Aventis (FR) 2006-06-07 EP disclosed
WO-2005009969-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS SANOFI-AVENTIS (FR) 2005-02-03 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 (4 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-20060211689-A1 Aminoquinoline derivatives and their use as adenosine A3 ligands ADORA3, ADORA2A, ADORA1 THRB 425/4885SCD 3531/4885IRAK4 4433/4885
US-20090247745-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS ADORA3, ADORA2A, ADORA1 THRB 425/4885SCD 3531/4885IRAK4 4433/4885
US-20110112092-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS ADORA3, ADORA2A, ADORA2B THRB 525/4885SCD 4367/4885IRAK4 2617/4885
US-20110009626-A1 AMINOQUINOLINE DERIVATIVES AND THEIR USE AS ADENOSINE A3 LIGANDS ADORA3, ADORA2A, ADORA2B THRB 731/4885SCD 4556/4885IRAK4 2306/4885

“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.