SCHEMBL5222629

SCHEMBL5222629

COc1ccc(CC(C)(C)[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
NPC1 O15118 4/20 0.47
RAB9A P51151 4/20 0.47
SMN1; SMN2 Q16637 4/20 0.47
ALDH1A1 P00352 5/20 0.47
MAPK1 P28482 3/20 0.47
L3MBTL1 Q9Y468 1/20 0.45
MAPT P10636 6/20 0.43
MAOA P21397 1/20 0.43
MAOB P27338 1/20 0.43
LMNA P02545 1/20 0.43
KDM4E B2RXH2 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C19 P33261 1/20 0.41
THRB P10828 1/20 0.41
RECQL P46063 1/20 0.41
HSP90AA1 P07900 1/20 0.41
HSP90AB1 P08238 1/20 0.41
HTT P42858 1/20 0.40

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
SCHEMBL176999 0.84 ALDH1A1 (0.48) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL28952886 0.82 MEN1 (0.54) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL3823448 0.81 ALDH1A1 (0.54) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL28712089 0.80 ALDH1A1 (0.53) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL29495085 0.78 ALDH1A1 (0.51) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL257715 0.78 ALDH1A1 (0.51) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL177095 0.78 ALDH1A1 (0.51) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL5219494 0.78 ALDH1A1 (0.52) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL430628 0.78 ALDH1A1 (0.51) MEN1KMT2ANPC1RAB9ASMN1; SMN2
SCHEMBL5220816 0.78 ALDH1A1 (0.51) MEN1KMT2ANPC1RAB9ASMN1; SMN2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1869041-A1 TETRAHYDRO-PYRIDOAZEPIN-8-ONES AND RELATED COMPOUNDS FOR THE TREATMENT OF SCHIZOPHRENIA Warner-Lambert Company LLC (US) 2007-12-26 EP disclosed
US-20060234997-A1 Tetrahydro-pyridoazepin-8-ones and related compounds for the treatment of schizophrenia WARNER-LAMBERT COMPANY LLC 2006-10-19 US disclosed
WO-2006103559-A1 TETRAHYDRO-PYRIDOAZEPIN-8-ONES AND RELATED COMPOUNDS FOR THE TREATMENT OF SCHIZOPHRENIA WARNER-LAMBERT COMPANY LLC (US) 2006-10-05 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 (1 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-20060234997-A1 Tetrahydro-pyridoazepin-8-ones and related compounds for the treatment of schizophrenia PTGDR, GRIN2A, PTGDR2 MEN1 3581/4885KMT2A 2211/4885NPC1 4329/4885

“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.