SCHEMBL876731

SCHEMBL876731

CCCCOc1cccc(/C=C/NNC(N)=O)c1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.40
MEN1 O00255 4/20 0.40
TLR4 O00206 2/20 0.39
TLR2 O60603 2/20 0.39
LMNA P02545 4/20 0.38
NPC1 O15118 3/20 0.38
AKR1C3 P42330 1/20 0.37
AKR1C2 P52895 1/20 0.37
AKR1C1 Q04828 1/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
MAPT P10636 7/20 0.37
NR1I2 O75469 1/20 0.37
CHRM2 P08172 1/20 0.37
CYP3A4 P08684 1/20 0.37
ADRA2A P08913 1/20 0.37
OPRK1 P41145 1/20 0.37
HTR2B P41595 1/20 0.37
SLC6A3 Q01959 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
ALDH1A1 P00352 4/20 0.36

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
SCHEMBL859985 0.84 PTGER1 (0.44) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL877419 0.73 MAPT (0.40) KMT2AMEN1TLR4TLR2LMNA
SCHEMBL28310966 0.72 MAPT (0.48) KMT2AMEN1TLR4TLR2LMNA
SCHEMBL13690244 0.72 LMNA (0.42) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL877005 0.72 KMT2A (0.46) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL16958754 0.71 MEN1 (0.44) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL877094 0.70 ALDH1A1 (0.55) KMT2AMEN1TLR4TLR2LMNA
SCHEMBL8973566 0.70 NPC1 (0.56) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL16954125 0.69 MAPT (0.41) KMT2AMEN1LMNANPC1SMN1; SMN2
SCHEMBL18122105 0.69 GRIN2D (0.45) KMT2AMEN1TLR4TLR2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143300-B2 Inhibitors of cellular necrosis PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2012-03-27 US disclosed
US-20110144169-A1 Inhibitors of cellular necrosis NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-06-16 US 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-20110144169-A1 Inhibitors of cellular necrosis TNF, AIFM1, BAD KMT2A 4809/4885MEN1 4033/4885TLR4 2537/4885

“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.