SCHEMBL4842658

SCHEMBL4842658

N#Cc1cc(C(F)(F)F)ccc1Nc1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPAS1 Q99814 1/20 0.53
MAPK1 P28482 4/20 0.51
AKR1B1 P15121 2/20 0.46
AKR1C4 P17516 2/20 0.46
AKR1C3 P42330 2/20 0.46
AKR1C2 P52895 2/20 0.46
AKR1C1 Q04828 2/20 0.46
MAPT P10636 6/20 0.45
HTT P42858 2/20 0.45
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
ALDH1A1 P00352 2/20 0.42
GAA P10253 2/20 0.42
LMNA P02545 1/20 0.41
ALOX12 P18054 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
KCNMA1 Q12791 1/20 0.41
PKM P14618 2/20 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
SCHEMBL4845404 0.92 AKR1B1 (0.49) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL4840809 0.88 MAPK1 (0.48) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL4846304 0.87 EPAS1 (0.55) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL4843827 0.86 AKR1C3 (0.54) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL4841127 0.82 MAPK1 (0.44) MAPK1MAPTHTTMEN1KMT2A
SCHEMBL14528475 0.81 EPAS1 (0.56) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL4841093 0.80 MEN1 (0.45) EPAS1MAPK1MAPTHTTMEN1
SCHEMBL11381680 0.77 MAPT (0.43) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL6141228 0.75 MAPK1 (0.70) EPAS1MAPK1AKR1B1AKR1C4AKR1C3
SCHEMBL463657 0.74 VCAM1 (0.58) MAPK1MAPTMEN1KMT2AALDH1A1

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 EPAS1 3979/4885MAPK1 2488/4885AKR1B1 1172/4885
US-20060084643-A1 Piperazine substituted aryl benzodiazepines GABBR1, GABBR2, GABRA5 EPAS1 2227/4885MAPK1 1631/4885AKR1B1 953/4885

“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.