SCHEMBL3515439

SCHEMBL3515439

NCCCc1cc(F)ccc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
MPO P05164 4/20 0.44
ALDH1A1 P00352 4/20 0.41
MAPT P10636 3/20 0.41
MAPK1 P28482 1/20 0.41
KAT2B Q92831 5/20 0.40
HSPB1 P04792 2/20 0.40
SNCA P37840 2/20 0.40
PDE7A Q13946 1/20 0.39
POLB P06746 1/20 0.39
HIF1A Q16665 1/20 0.39
HTT P42858 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
SCHEMBL17870695 0.90 TDP1 (0.59) ATMTDP1MPOALDH1A1MAPT
SCHEMBL4086162 0.89 ATM (0.53) ATMTDP1MPOALDH1A1MAPT
SCHEMBL2891144 0.83 TDP1 (0.58) ATMTDP1MPOALDH1A1MAPT
SCHEMBL1170113 0.83 ATM (0.50) ATMTDP1MPOALDH1A1MAPT
SCHEMBL3633360 0.81 MEN1 (0.39) ATMTDP1MPOALDH1A1MAPT
SCHEMBL3636229 0.81 KAT2B (0.57) KAT2B
SCHEMBL27780316 0.80 TDP1 (0.55) ATMTDP1ALDH1A1MAPTMAPK1
SCHEMBL6489968 0.80 ATM (0.55) ATMTDP1ALDH1A1MAPTMAPK1
SCHEMBL311445 0.80 ATM (0.55) ATMTDP1ALDH1A1MAPTMAPK1
SCHEMBL5194061 0.80 TDP1 (0.55) ATMTDP1ALDH1A1MAPTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100280268-A1 HOMOGENEOUS TIME RESOLVED FLUORESCENCE BASED TEST SYSTEM TIBOTEC PHARMACEUTICALS LTD. (IE) 2010-11-04 US disclosed
EP-2146969-A1 NICOTINIC ACID DERIVATIVES AS MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR-5 Novartis Ag (CH) 2010-01-27 EP disclosed
US-20090105266-A1 Organic compounds NOVARTIS AG (CH) 2009-04-23 US disclosed
EP-2005177-A1 A HOMOGENEOUS TIME RESOLVED FLUORESCENCE BASED TEST SYSTEM Tibotec Pharmaceuticals Ltd. (IE) 2008-12-24 EP disclosed
WO-2008128968-A1 NICOTINIC ACID DERIVATIVES AS MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR-5 NOVARTIS AG (CH) 2008-10-30 WO disclosed
WO-2007113337-A1 A HOMOGENEOUS TIME RESOLVED FLUORESCENCE BASED TEST SYSTEM TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-10-11 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 (2 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-20090105266-A1 Organic compounds SLCO2B1, SLCO1B1, SLCO1B3 ATM 3478/4885TDP1 1839/4885MPO 417/4885
US-20100280268-A1 HOMOGENEOUS TIME RESOLVED FLUORESCENCE BASED TEST SYSTEM C1QBP, CD4, CHRM4 ATM 4539/4885TDP1 2859/4885MPO 4878/4885

“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.