SCHEMBL3017899

SCHEMBL3017899

COc1cccc([N+](=O)[O-])c1CC1C(=O)N(C)C(C)(Cc2ccccc2)C(=O)N1C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.39
TDP1 Q9NUW8 1/20 0.39
HSD11B1 P28845 1/20 0.38
HTR1A P08908 1/20 0.37
ADRA1D P25100 1/20 0.37
ADRA1A P35348 1/20 0.37
ADRA1B P35368 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
GPR55 Q9Y2T6 1/20 0.36
L3MBTL1 Q9Y468 3/20 0.36
HTT P42858 2/20 0.36
LMNA P02545 1/20 0.36
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
KMT2A Q03164 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
MAPK1 P28482 2/20 0.35
KDM4E B2RXH2 2/20 0.34
GAA P10253 1/20 0.34
MAPT P10636 1/20 0.34

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
SCHEMBL3022412 0.93 TDP2 (0.35) ALDH1A1TDP1HSD11B1NPSR1GPR55
SCHEMBL3796896 0.87 HSD17B10 (0.35) ALDH1A1TDP1NPSR1GPR55L3MBTL1
SCHEMBL3797935 0.87 ALDH1A1 (0.38) ALDH1A1TDP1HTR1AADRA1DADRA1A
SCHEMBL3029327 0.86 MMP2 (0.34) ALDH1A1NPSR1GPR55L3MBTL1HTT
SCHEMBL3799400 0.84 XDH (0.36) ALDH1A1TDP1NPSR1GPR55L3MBTL1
SCHEMBL3026819 0.84 ALDH1A1 (0.46) ALDH1A1TDP1HTR1AADRA1DADRA1A
SCHEMBL3021710 0.83 HSD11B1 (0.38) ALDH1A1HSD11B1LMNAKMT2AMAPK1
SCHEMBL3026760 0.83 ALDH1A1 (0.39) ALDH1A1TDP1HSD11B1HTR1AADRA1D
SCHEMBL3022022 0.83 ALDH1A1 (0.40) ALDH1A1LMNAKMT2ASMN1; SMN2MAPT
SCHEMBL3010865 0.82 LMNA (0.36) ALDH1A1L3MBTL1HTTLMNAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100190794-A1 Herbicidally Active Composition BASF SE (DE) 2010-07-29 US claimed
US-20100173777-A1 Piperazine Compounds Having Herbicidal Action BASF SE (DE) 2010-07-08 US claimed
EP-2157856-A1 HERBICIDALLY EFFECTIVE COMPOSITION Basf Se (DE) 2010-03-03 EP claimed
EP-2054394-B1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2009-11-18 EP claimed
EP-2054394-A2 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION Basf Se (DE) 2009-05-06 EP claimed
WO-2008152074-A1 HERBICIDALLY EFFECTIVE COMPOSITION BASF SE (DE) 2008-12-18 WO claimed
WO-2008152072-A2 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2008-12-18 WO claimed
US-20100190794-A1 Herbicidally Active Composition BASF SE (DE) 2010-07-29 US disclosed
US-20100173777-A1 Piperazine Compounds Having Herbicidal Action BASF SE (DE) 2010-07-08 US disclosed
EP-2157856-A1 HERBICIDALLY EFFECTIVE COMPOSITION Basf Se (DE) 2010-03-03 EP disclosed
EP-2054394-B1 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2009-11-18 EP disclosed
EP-2054394-A2 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION Basf Se (DE) 2009-05-06 EP disclosed
WO-2008152074-A1 HERBICIDALLY EFFECTIVE COMPOSITION BASF SE (DE) 2008-12-18 WO disclosed
WO-2008152072-A2 PIPERAZINE COMPOUNDS WITH A HERBICIDAL ACTION BASF SE (DE) 2008-12-18 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-20100190794-A1 Herbicidally Active Composition ECI1, ACLY, SQOR ALDH1A1 1128/4885TDP1 1489/4885HSD11B1 664/4885
US-20100173777-A1 Piperazine Compounds Having Herbicidal Action CBR3, CBR1, CNPY2 ALDH1A1 1174/4885TDP1 4039/4885HSD11B1 650/4885

“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.