SCHEMBL975998

SCHEMBL975998

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

nearest known ligand 0.79

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 2/20 0.79
ALDH1A1 P00352 5/20 0.46
CYP2C19 P33261 3/20 0.44
POLB P06746 2/20 0.42
RAB9A P51151 1/20 0.42
MAPT P10636 1/20 0.42
HTT P42858 2/20 0.41
CES2 O00748 1/20 0.40
ABCB11 O95342 1/20 0.40
LMNA P02545 1/20 0.40
CYP1A2 P05177 1/20 0.40
GLA P06280 1/20 0.40
CYP3A4 P08684 1/20 0.40
ADORA3 P0DMS8 1/20 0.40
AR P10275 1/20 0.40
CHRM1 P11229 1/20 0.40
CYP2C9 P11712 1/20 0.40
ALOX15 P16050 1/20 0.40
TSHR P16473 1/20 0.40
TBXA2R P21731 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
SCHEMBL30408092 0.80 NPSR1 (0.78) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL4009144 0.80 NPSR1 (0.77) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL4408532 0.78 NPSR1 (0.74) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL976000 0.77 NPSR1 (0.64) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL9283221 0.77 NPSR1 (0.72) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL4410680 0.74 NPSR1 (0.68) NPSR1ALDH1A1CYP2C19POLBRAB9A
SCHEMBL30409337 0.74 NPSR1 (0.59) NPSR1ALDH1A1RAB9AMAPTHTT
Hexane SCHEMBL8305527 0.73 NPSR1 (0.66) NPSR1ALDH1A1POLBRAB9AMAPT
SCHEMBL13681117 0.72 NPSR1 (0.64) NPSR1ALDH1A1POLBRAB9AMAPT
SCHEMBL3536338 0.71 NPSR1 (0.64) NPSR1ALDH1A1CYP2C19POLBRAB9A

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
CN-101175728-B Process for the preparation of a carboxamide derivative BAYER CROPSCIENCE AG 2011-05-18 CN disclosed
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
CN-101175728-A Process for the preparation of a carboxamide derivative BAYER CROPSCIENCE SA (FR) 2008-05-07 CN 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 NPSR1 1789/4885ALDH1A1 284/4885CYP2C19 20/4885

“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.