SCHEMBL4840845

SCHEMBL4840845

CC(C)(C)c1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.44
MAPK1 P28482 4/20 0.43
TDP1 Q9NUW8 2/20 0.43
ALDH1A1 P00352 1/20 0.43
CASP7 P55210 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
LMNA P02545 3/20 0.42
MAPT P10636 6/20 0.39
MEN1 O00255 4/20 0.39
KMT2A Q03164 4/20 0.39
GAA P10253 1/20 0.39
PKM P14618 1/20 0.39
PDK1 Q15118 1/20 0.38
PDK2 Q15119 1/20 0.38
PDK3 Q15120 1/20 0.38
PDK4 Q16654 1/20 0.38
EPAS1 Q99814 1/20 0.38
AKR1C3 P42330 1/20 0.37
AKR1C2 P52895 1/20 0.37
RAB9A P51151 2/20 0.37

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
SCHEMBL29527221 0.84 HTT (0.46) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL725098 0.84 HTT (0.46) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL25101501 0.81 LMNA (0.47) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL4380157 0.78 MAPT (0.47) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL23682558 0.75 ALDH1A1 (0.49) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL5564039 0.73 MAPK1 (0.57) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL4844596 0.71 HTT (0.51) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL4836735 0.71 HTT (0.51) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL4836607 0.71 MAPT (0.44) HTTMAPK1TDP1ALDH1A1CASP7
SCHEMBL12446504 0.70 VCAM1 (0.38) HTTTDP1ALDH1A1L3MBTL1LMNA

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-7384934-B2 Piperazine substituted aryl benzodiazepines ELI LILLY AND COMPANY (US) 2008-06-10 US disclosed
US-7384934-B2 Piperazine substituted aryl benzodiazepines ELI LILLY AND COMPANY (US) 2008-06-10 US disclosed
EP-1492794-B1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES AND THEIR USE AS DOPAMINE RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PSYCHOTIC DISORDERS LILLY CO ELI (US) 2007-12-12 EP disclosed
US-7214673-B2 For therapy of psychosis and bipolar disorder ELI LILLY AND COMPANY (US) 2007-05-08 US disclosed
US-7214673-B2 For therapy of psychosis and bipolar disorder ELI LILLY AND COMPANY (US) 2007-05-08 US disclosed
EP-1546134-B1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES LILLY CO ELI (US) 2007-05-02 EP disclosed
US-20060084643-A1 Piperazine substituted aryl benzodiazepines ELI LILLY AND COMPANY 2006-04-20 US disclosed
US-20050203296-A1 For therapy of psychosis and bipolar disorder ELI LILLY AND COMPANY 2005-09-15 US disclosed
EP-1546134-A1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES ELI LILLY AND COMPANY (US) 2005-06-29 EP disclosed
EP-1492794-A1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES AND THEIR USE AS DOPAMINE RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PSYCHOTIC DISORDERS ELI LILLY AND COMPANY (US) 2005-01-05 EP disclosed
WO-2004014895-A1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES ELI LILLY AND COMPANY (US) 2004-02-19 WO disclosed
WO-2003082877-A1 PIPERAZINE SUBSTITUTED ARYL BENZODIAZEPINES AND THEIR USE AS DOPAMINE RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PSYCHOTIC DISORDERS ELI LILLY AND COMPANY (US) 2003-10-09 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-20050203296-A1 For therapy of psychosis and bipolar disorder DRD4, AFF4, DRD2 HTT 1171/4885MAPK1 2488/4885TDP1 4014/4885
US-20060084643-A1 Piperazine substituted aryl benzodiazepines GABBR1, GABBR2, GABRA5 HTT 2206/4885MAPK1 1631/4885TDP1 2890/4885

“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.