SCHEMBL4844596

SCHEMBL4844596

Cc1ccc(C#N)c(Nc2ccccc2[N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.51
LMNA P02545 2/20 0.48
ALDH1A1 P00352 4/20 0.48
MAPK1 P28482 2/20 0.48
TDP1 Q9NUW8 2/20 0.48
CASP7 P55210 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
MAPT P10636 5/20 0.44
GAA P10253 2/20 0.43
MEN1 O00255 1/20 0.43
PKM P14618 1/20 0.43
KMT2A Q03164 1/20 0.43
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
KDM4E B2RXH2 1/20 0.42
HPGD P15428 1/20 0.42
VCAM1 P19320 1/20 0.42
POLB P06746 1/20 0.42
CYP3A4 P08684 1/20 0.41
TSHR P16473 1/20 0.41

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
SCHEMBL4836735 0.89 HTT (0.51) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL14528075 0.86 GAA (0.45) HTTLMNAALDH1A1TDP1L3MBTL1
SCHEMBL5564039 0.84 MAPK1 (0.57) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL23682559 0.79 TDP1 (0.54) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL29527221 0.76 HTT (0.46) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL725098 0.76 HTT (0.46) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL23673304 0.76 HTT (0.46) HTTLMNAALDH1A1MAPK1TDP1
SCHEMBL22583718 0.76 MAPK1 (0.51) HTTALDH1A1MAPK1TDP1CASP7
SCHEMBL404758 0.76 VCAM1 (0.64) ALDH1A1TDP1MAPTKDM4EHPGD
SCHEMBL14528128 0.75 LMNA (0.51) HTTLMNAALDH1A1MAPK1TDP1

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 13 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
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 1171/4885LMNA 4557/4885ALDH1A1 2465/4885
US-20060084643-A1 Piperazine substituted aryl benzodiazepines GABBR1, GABBR2, GABRA5 HTT 2206/4885LMNA 3401/4885ALDH1A1 215/4885

“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.