SCHEMBL2011626

SCHEMBL2011626

COc1ccc(C(=O)Nc2nc3ccc(I)cc3c(N(C)c3cccs3)c2C#N)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 1/20 0.42
ADORA1 P30542 1/20 0.42
ADORA3 P0DMS8 3/20 0.40
KDM4E B2RXH2 6/20 0.39
MAPT P10636 5/20 0.39
HPGD P15428 5/20 0.39
ALDH1A1 P00352 5/20 0.39
LMNA P02545 4/20 0.39
NPSR1 Q6W5P4 2/20 0.39
MAPK10 P53779 1/20 0.39
MEN1 O00255 6/20 0.39
KMT2A Q03164 6/20 0.39
SMN1; SMN2 Q16637 3/20 0.39
MAPK1 P28482 2/20 0.39
F2 P00734 1/20 0.39
TSHR P16473 1/20 0.39
ADCY1 Q08828 1/20 0.38
HDAC3 O15379 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC1 Q13547 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
SCHEMBL940801 0.90 ADORA2A (0.42) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL6489832 0.89 ADORA3 (0.49) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL2013402 0.84 ADORA2A (0.38) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL2011630 0.80 ADORA2A (0.42) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL6480105 0.75 ADORA3 (0.46) ADORA3KDM4EMAPTHPGDMAPK10
SCHEMBL2012739 0.75 ADORA2A (0.47) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL939938 0.75 KMT2A (0.37) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL940002 0.74 ADORA1 (0.42) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL6489955 0.73 ADORA3 (0.44) ADORA2AADORA1ADORA3KDM4EMAPT
SCHEMBL940803 0.72 ADORA2A (0.41) ADORA2AADORA1KDM4EMAPTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7964731-B2 Isotopically marked quinoline derivatives as adenosin A3 receptor ligands SANOFI-AVENTIS (FR) 2011-06-21 US disclosed
EP-1814857-B1 ISOTOPICALLY MARKED QUINOLINE DERIVATIVES AS ADENOSIN A3 RECEPTOR LIGANDS SANOFI AVENTIS (FR) 2010-09-01 EP disclosed
US-20080027225-A1 ISOTOPICALLY MARKED QUINOLINE DERIVATIVES AS ADENOSIN A3 RECEPTOR LIGANDS SANOFI-AVENTIS (FR) 2008-01-31 US disclosed
EP-1814857-A1 ISOTOPICALLY MARKED QUINOLINE DERIVATIVES AS ADENOSIN A3 RECEPTOR LIGANDS Sanofi-Aventis (FR) 2007-08-08 EP disclosed
WO-2006051341-A1 ISOTOPICALLY MARKED QUINOLINE DERIVATIVES AS ADENOSIN A3 RECEPTOR LIGANDS SANOFI-AVENTIS (FR) 2006-05-18 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 (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-20080027225-A1 ISOTOPICALLY MARKED QUINOLINE DERIVATIVES AS ADENOSIN A3 RECEPTOR LIGANDS ACKR3, ADORA3, CIAPIN1 ADORA2A 8/4885ADORA1 28/4885ADORA3 2/4885

“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.