SCHEMBL3021985

SCHEMBL3021985

COc1cccc(C#N)c1CC1C(=O)NC(C)(Cc2ccc(F)cc2)C(=O)N1C

nearest known ligand 0.33

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AR P10275 3/20 0.33
GRIN1 Q05586 2/20 0.32
GRIN2B Q13224 2/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HCRTR2 O43614 3/20 0.32
GNRHR P30968 2/20 0.32
HSD11B1 P28845 1/20 0.31
IDH1 O75874 1/20 0.31
HCRTR1 O43613 2/20 0.31
HTR1A P08908 1/20 0.31
DRD2 P14416 1/20 0.31
HTR7 P34969 1/20 0.31
PLA2G7 Q13093 1/20 0.30
TACR1 P25103 1/20 0.30
BCAT1 P54687 2/20 0.30
BCAT2 O15382 1/20 0.30

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
SCHEMBL3026862 0.93 HSD11B1 (0.35) ARALDH1A1GNRHRHSD11B1BCAT1
SCHEMBL3021942 0.90 MEN1 (0.33) ARHTR1ADRD2HTR7
SCHEMBL3804527 0.90 KDM4E (0.32) ARKDM4EALDH1A1HTR1ADRD2
SCHEMBL3792570 0.88 GRIN1 (0.33) ARGRIN1GRIN2BKDM4EALDH1A1
SCHEMBL3800144 0.86 HTR1A (0.31) HTR1ADRD2HTR7
SCHEMBL3015532 0.84 AR (0.33) AR
SCHEMBL3024891 0.84 TACR1 (0.35) ARGRIN1GRIN2BHTR1ADRD2
SCHEMBL3010574 0.83 KDM4E (0.35) ARGRIN1GRIN2BKDM4EALDH1A1
SCHEMBL3022334 0.83 GFER (0.34) ARKDM4EPLA2G7
SCHEMBL3021663 0.83 ALDH1A1 (0.36) KDM4EALDH1A1HCRTR2HTR1A

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 AR 4310/4885GRIN1 1215/4885GRIN2B 1550/4885
US-20100173777-A1 Piperazine Compounds Having Herbicidal Action CBR3, CBR1, CNPY2 AR 4017/4885GRIN1 425/4885GRIN2B 1052/4885

“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.