SCHEMBL976017

SCHEMBL976017

COC(=O)C(C(=O)C(C)C)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.81

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.81
PKM P14618 1/20 0.46
CYP1A2 P05177 2/20 0.46
NPSR1 Q6W5P4 2/20 0.43
MAPT P10636 1/20 0.43
TSHR P16473 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.41
TDP1 Q9NUW8 1/20 0.41
POLB P06746 2/20 0.41
GAA P10253 1/20 0.41
CYP2C19 P33261 1/20 0.41
GLA P06280 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL29923915 0.90 ALDH1A1 (1.00) ALDH1A1PKMCYP1A2NPSR1MAPT
SCHEMBL12788041 0.90 ALDH1A1 (1.00) ALDH1A1PKMCYP1A2NPSR1MAPT
SCHEMBL27379522 0.88 ALDH1A1 (0.97) ALDH1A1PKMCYP1A2NPSR1MAPT
SCHEMBL2634390 0.82 ALDH1A1 (0.74) ALDH1A1CYP1A2NPSR1MAPTTSHR
SCHEMBL38657948 0.82 ALDH1A1 (0.74) ALDH1A1CYP1A2NPSR1MAPTTSHR
SCHEMBL21773689 0.81 ALDH1A1 (0.53) ALDH1A1PKMMEN1KMT2A
SCHEMBL2353735 0.79 ALDH1A1 (0.74) ALDH1A1CYP1A2NPSR1MAPTTSHR
SCHEMBL974764 0.79 ALDH1A1 (0.55) ALDH1A1CYP1A2NPSR1MAPTTSHR
SCHEMBL4558503 0.78 ALDH1A1 (0.72) ALDH1A1CYP1A2NPSR1MAPTTSHR
SCHEMBL28254105 0.78 ALDH1A1 (0.72) ALDH1A1PKMCYP1A2NPSR1MAPT

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-7872146-B2 Process for the preparation of a carboxamide derivative BAYER CROPSCIENCE AG (DE) 2011-01-18 US disclosed
EP-1881963-B1 PROCESS FOR THE PREPARATION OF A CARBOXAMIDE DERIVATIVE BAYER CROPSCIENCE AG (DE) 2010-07-14 EP disclosed
US-20090062552-A1 PROCESS FOR THE PREPARATION OF A CARBOXAMIDE DERIVATIVE BAYER CROPSCIENCE AG (DE) 2009-03-05 US disclosed
EP-1881963-A1 PROCESS FOR THE PREPARATION OF A CARBOXAMIDE DERIVATIVE Bayer CropScience S.A. (FR) 2008-01-30 EP disclosed
WO-2006120031-A1 PROCESS FOR THE PREPARATION OF A CARBOXAMIDE DERIVATIVE BAYER CROPSCIENCE S.A. (FR) 2006-11-16 WO disclosed
EP-1721899-A1 Process for the preparation of a carboxamide derivative Bayer CropScience S.A. (FR) 2006-11-15 EP 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-20090062552-A1 PROCESS FOR THE PREPARATION OF A CARBOXAMIDE DERIVATIVE CPS1, SDHA, CS ALDH1A1 284/4885PKM 500/4885CYP1A2 66/4885

“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.