SCHEMBL3017938

SCHEMBL3017938

CCC1(Cc2ccccc2)C(=O)N(C)C(=Cc2c(OC)cccc2[N+](=O)[O-])C(=O)N1C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.38
TDP1 Q9NUW8 1/20 0.38
NPSR1 Q6W5P4 1/20 0.37
GPR55 Q9Y2T6 1/20 0.37
MAPT P10636 7/20 0.36
KDM4E B2RXH2 2/20 0.36
PLIN1 O60240 1/20 0.36
PABPC1 P11940 1/20 0.36
PLIN5 Q00G26 1/20 0.36
ABHD5 Q8WTS1 1/20 0.36
PKM P14618 1/20 0.36
HTR1A P08908 1/20 0.36
ADRA1D P25100 1/20 0.36
ADRA1A P35348 1/20 0.36
ADRA1B P35368 1/20 0.36
L3MBTL1 Q9Y468 2/20 0.35
XDH P47989 1/20 0.34
GSK3B P49841 1/20 0.34
MEN1 O00255 4/20 0.33
KMT2A Q03164 4/20 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
SCHEMBL3017936 1.00 ALDH1A1 (0.38) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3024224 0.93 ALDH1A1 (0.37) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3024223 0.93 ALDH1A1 (0.37) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3010852 0.88 XDH (0.35) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3026066 0.88 ALDH1A1 (0.40) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3010856 0.88 XDH (0.35) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3026063 0.88 ALDH1A1 (0.40) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3022083 0.87 XDH (0.35) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3022085 0.87 XDH (0.35) ALDH1A1TDP1NPSR1GPR55MAPT
SCHEMBL3022235 0.85 XDH (0.40) ALDH1A1TDP1NPSR1GPR55MAPT

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 12 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-20100152047-A1 Piperazine Compounds Whith a Herbicidal Action BASF SE (DE) 2010-06-17 US claimed
EP-2157856-A1 HERBICIDALLY EFFECTIVE COMPOSITION Basf Se (DE) 2010-03-03 EP claimed
EP-2054395-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-2008152073-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-20100152047-A1 Piperazine Compounds Whith a Herbicidal Action BASF SE (DE) 2010-06-17 US disclosed
EP-2157856-A1 HERBICIDALLY EFFECTIVE COMPOSITION Basf Se (DE) 2010-03-03 EP disclosed
EP-2054395-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-2008152073-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-20100152047-A1 Piperazine Compounds Whith a Herbicidal Action CBR3, CBR1, CNPY2 ALDH1A1 983/4885TDP1 3613/4885NPSR1 336/4885
US-20100190794-A1 Herbicidally Active Composition ECI1, ACLY, SQOR ALDH1A1 1128/4885TDP1 1489/4885NPSR1 2441/4885

“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.