SCHEMBL1668020

SCHEMBL1668020

O=C(NCCCO)c1cc(F)ccc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.48
HTT P42858 3/20 0.48
GAA P10253 1/20 0.44
ATM Q13315 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
CDK1 P06493 1/20 0.44
NPC1 O15118 3/20 0.43
RAB9A P51151 2/20 0.43
ALDH1A1 P00352 5/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
LMNA P02545 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
KCNMA1 Q12791 1/20 0.41
CYP3A4 P08684 1/20 0.41

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
SCHEMBL1668369 0.85 ALDH1A1 (0.46) MAPTHTTATMTDP1NPC1
SCHEMBL6887385 0.84 CDK1 (0.44) MAPTHTTGAACDK1NPC1
SCHEMBL1668197 0.83 POLB (0.53) MAPTHTTGAAATMTDP1
SCHEMBL6888042 0.82 ALDH1A1 (0.48) MAPTATMTDP1NPC1RAB9A
SCHEMBL11010758 0.81 NPC1 (0.50) MAPTHTTATMTDP1NPC1
SCHEMBL15631010 0.81 TDP1 (0.46) MAPTHTTGAAATMTDP1
SCHEMBL11905347 0.81 TDP1 (0.46) MAPTHTTGAAATMTDP1
SCHEMBL1669636 0.81 MAPT (0.43) MAPTHTTGAAATMTDP1
SCHEMBL1669267 0.79 MAPT (0.52) MAPTHTTATMTDP1ALDH1A1
SCHEMBL1668382 0.78 POLB (0.61) MAPTHTTGAAATMTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2488520-B1 CONDENSED AZINE-DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR MERCK SHARP & DOHME (NL) 2015-09-02 EP disclosed
EP-2488520-B1 CONDENSED AZINE-DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR MERCK SHARP & DOHME (NL) 2015-09-02 EP disclosed
US-8841289-B2 Heterocyclic derivatives MERCK SHARP & DOHME B.V. (US) 2014-09-23 US disclosed
US-8841289-B2 Heterocyclic derivatives MERCK SHARP & DOHME B.V. (US) 2014-09-23 US disclosed
EP-2488520-A1 CONDENSED AZINE - DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR MSD Oss B.V. (NL) 2012-08-22 EP disclosed
US-20120208796-A1 HETEROCYCLIC DERIVATIVES ORGANON BIOSCIENCES NEDERLAND B.V. (NL) 2012-08-16 US disclosed
US-20120208796-A1 HETEROCYCLIC DERIVATIVES ORGANON BIOSCIENCES NEDERLAND B.V. (NL) 2012-08-16 US disclosed
WO-2011045258-A1 CONDENSED AZINE - DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR N.V. ORGANON (NL) 2011-04-21 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-20120208796-A1 HETEROCYCLIC DERIVATIVES CHRNA5, CHRM5, CHRNA7 MAPT 157/4885HTT 170/4885GAA 1469/4885

“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.