SCHEMBL1877935

SCHEMBL1877935

Nc1nccc(OC(F)F)c1N

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 3/20 0.42
NOS2 P35228 3/20 0.42
ROCK1 Q13464 1/20 0.37
BACE1 P56817 8/20 0.36
MBOAT4 Q96T53 1/20 0.32
F12 P00748 1/20 0.31
PLAU P00749 1/20 0.31
NCF1 P14598 1/20 0.31
NOS1 P29475 1/20 0.31
RXRA P19793 2/20 0.31
GRIN1 Q05586 2/20 0.31
GRIN2B Q13224 2/20 0.31
TRPV4 Q9HBA0 1/20 0.31
ADRA1A P35348 1/20 0.31
MET P08581 1/20 0.31
MAP3K12 Q12852 1/20 0.30
NPC1 O15118 1/20 0.30
MAPT P10636 1/20 0.30
NFKB1 P19838 1/20 0.30
RAB9A P51151 1/20 0.30

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
SCHEMBL67670 0.76 MET (0.49) NOS3NOS2BACE1NOS1TRPV4
SCHEMBL8567775 0.74 MAPT (0.41) MAPTSMN1; SMN2
SCHEMBL8560413 0.74 KMT2A (0.33) ROCK1BACE1NPC1MAPTRAB9A
SCHEMBL29745025 0.72 NOS3 (0.52) NOS3NOS2NOS1NPC1MAPT
SCHEMBL2954177 0.72 NOS3 (0.52) NOS3NOS2NOS1NPC1MAPT
SCHEMBL18246159 0.72 DRD1 (0.39) BACE1SMN1; SMN2
SCHEMBL29209781 0.71 GRM4 (0.34) ROCK1BACE1MBOAT4
SCHEMBL30900898 0.71 GRM4 (0.34) ROCK1BACE1MBOAT4
SCHEMBL5036347 0.69 MAPT (0.48) NOS3NOS2NPC1MAPTRAB9A
SCHEMBL31569347 0.68 NOS2 (0.46) NOS3NOS2BACE1F12PLAU

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7939661-B2 Antidiabetic agents; somatostatin receptor subtype 5 modulators; noninsulin dependent diabetes mellitus; side effect reduction; synthesis HOFFMAN-LA ROCHE INC. (US) 2011-05-10 US disclosed
US-20080064697-A1 PYRIDINE, QUINOLINE AND PYRIMIDINE DERIVATIVES HOFFMAN-LA ROCHE INC. 2008-03-13 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 (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-20080064697-A1 PYRIDINE, QUINOLINE AND PYRIMIDINE DERIVATIVES SSTR5, SSTR3, NPY5R NOS3 815/4885NOS2 1350/4885ROCK1 3641/4885

“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.