SCHEMBL4876071

SCHEMBL4876071

CC(C)c1nc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 5/20 0.42
ALDH1A1 P00352 5/20 0.42
TDP1 Q9NUW8 3/20 0.42
L3MBTL1 Q9Y468 3/20 0.42
CASP7 P55210 1/20 0.42
MAPT P10636 9/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
RAB9A P51151 2/20 0.41
GAA P10253 1/20 0.39
PKM P14618 1/20 0.39
KDM4E B2RXH2 1/20 0.38
ABCG2 Q9UNQ0 1/20 0.37
NPC1 O15118 2/20 0.37
EGFR P00533 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
HTT P42858 1/20 0.36
CUL4A Q13619 1/20 0.35
CTSB P07858 1/20 0.35

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
SCHEMBL4836607 0.84 MAPT (0.44) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL5907093 0.79 KDM4E (0.49) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL4844402 0.78 CCNA2 (0.43) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL5731958 0.74 ALDH1A1 (0.40) ALDH1A1MAPTSMN1; SMN2MEN1KMT2A
SCHEMBL4837225 0.74 SLC5A1 (0.43) MAPK1ALDH1A1TDP1L3MBTL1MAPT
SCHEMBL5731025 0.74 ESRRA (0.41) ALDH1A1MAPTSMN1; SMN2MEN1KMT2A
SCHEMBL725098 0.71 HTT (0.46) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL29527221 0.71 HTT (0.46) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL5562227 0.71 ABCG2 (0.43) MAPK1ALDH1A1TDP1L3MBTL1CASP7
SCHEMBL23682558 0.69 ALDH1A1 (0.49) MAPK1ALDH1A1TDP1L3MBTL1CASP7

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
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
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 MAPK1 2488/4885ALDH1A1 2465/4885TDP1 4014/4885
US-20060084643-A1 Piperazine substituted aryl benzodiazepines GABBR1, GABBR2, GABRA5 MAPK1 1631/4885ALDH1A1 215/4885TDP1 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.