SCHEMBL9944827

SCHEMBL9944827

CNc1cc(F)c(C(=O)NC2CC(F)(F)C2)cc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM1A O60341 1/20 0.40
ALDH1A1 P00352 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
HCAR3 P49019 2/20 0.38
HTT P42858 1/20 0.36
CDC25B P30305 1/20 0.36
PTGES O14684 1/20 0.35
TYK2 P29597 1/20 0.34
MAPT P10636 1/20 0.33
KMT2A Q03164 1/20 0.33
HRH3 Q9Y5N1 1/20 0.33
HPGD P15428 1/20 0.33
PKM P14618 1/20 0.33
KCNMA1 Q12791 1/20 0.33

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
SCHEMBL9944832 0.84 HCAR3 (0.40) KDM1AALDH1A1L3MBTL1HCAR3HTT
SCHEMBL9944736 0.84 ALDH1A1 (0.47) ALDH1A1HCAR3CDC25BHPGD
SCHEMBL1727200 0.81 ALDH1A1 (0.45) ALDH1A1HCAR3CDC25BPTGESHPGD
SCHEMBL1727199 0.81 ALDH1A1 (0.45) ALDH1A1HCAR3CDC25BPTGESHPGD
SCHEMBL9944828 0.80 MAPT (0.43) ALDH1A1HTTMAPTKMT2A
SCHEMBL9944735 0.80 ALDH1A1 (0.42) ALDH1A1HCAR3CDC25BPTGESTYK2
SCHEMBL9899508 0.78 PTGES (0.44) ALDH1A1L3MBTL1HCAR3CDC25BPTGES
SCHEMBL9899506 0.78 PTGES (0.44) ALDH1A1L3MBTL1HCAR3CDC25BPTGES
SCHEMBL9944988 0.76 NPC1 (0.44) ALDH1A1L3MBTL1HCAR3HTTCDC25B
SCHEMBL11951407 0.76 HTT (0.49) ALDH1A1L3MBTL1HCAR3HTTCDC25B

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES KDM1A 1720/4885ALDH1A1 126/4885L3MBTL1 3016/4885

“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.