SCHEMBL877005

SCHEMBL877005

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

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 8/20 0.46
MEN1 O00255 6/20 0.46
SMN1; SMN2 Q16637 1/20 0.39
MAPT P10636 3/20 0.37
ALPG P10696 1/20 0.37
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
LMNA P02545 2/20 0.36
NR1I2 O75469 1/20 0.36
CHRM2 P08172 1/20 0.36
CYP3A4 P08684 1/20 0.36
ADRA2A P08913 1/20 0.36
OPRK1 P41145 1/20 0.36
HTR2B P41595 1/20 0.36
SLC6A3 Q01959 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
POLB P06746 2/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.35
TDP1 Q9NUW8 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
SCHEMBL9945426 0.83 KDM4E (0.49) KMT2AMEN1SMN1; SMN2MAPTLMNA
SCHEMBL18156552 0.79 GPR35 (0.41) KMT2AMEN1SMN1; SMN2MAPTNPC1
SCHEMBL9266440 0.78 ALDH1A1 (0.40) KMT2AMEN1SMN1; SMN2MAPTLMNA
SCHEMBL9266436 0.78 ALDH1A1 (0.40) KMT2AMEN1SMN1; SMN2MAPTLMNA
SCHEMBL9265560 0.75 SMN1; SMN2 (0.38) KMT2AMEN1SMN1; SMN2MAPTLMNA
SCHEMBL9265558 0.75 SMN1; SMN2 (0.38) KMT2AMEN1SMN1; SMN2MAPTLMNA
SCHEMBL876731 0.72 KMT2A (0.40) KMT2AMEN1SMN1; SMN2MAPTALPG
SCHEMBL16154022 0.69 RECQL (0.41) KMT2AMEN1SMN1; SMN2MAPTNPC1
SCHEMBL877094 0.69 ALDH1A1 (0.55) KMT2AMEN1SMN1; SMN2MAPTNPC1
SCHEMBL8973566 0.69 NPC1 (0.56) KMT2AMEN1SMN1; SMN2MAPTALPG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3081214-A2 INHIBITORS OF CELLULAR NECROSIS THE BRIGHAM AND WOMEN'S HOSPITAL, INC. (US) 2016-10-19 EP disclosed
EP-2384753-B1 Hydantoin derivatives as inhibitors of cellular necrosis BRIGHAM & WOMENS HOSPITAL (US) 2016-01-06 EP disclosed
US-8741942-B2 Inhibitors of cellular necrosis PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2014-06-03 US disclosed
US-20120149702-A1 INHIBITORS OF CELLULAR NECROSIS THE BRIGHAM AND WOMEN'S HOSPITAL, INC. (US) 2012-06-14 US disclosed
US-8143300-B2 Inhibitors of cellular necrosis PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2012-03-27 US disclosed
EP-2384753-A1 Hydantoin derivatives as inhibitors of cellular necrosis The Brigham and Women's Hospital, Inc. (US) 2011-11-09 EP 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
US-7491743-B2 Inhibitors of cellular necrosis PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2009-02-17 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 (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-20110144169-A1 Inhibitors of cellular necrosis TNF, AIFM1, BAD KMT2A 4809/4885MEN1 4033/4885SMN1; SMN2 80/4885
US-20120149702-A1 INHIBITORS OF CELLULAR NECROSIS TNF, AIFM1, BAD KMT2A 4809/4885MEN1 4033/4885SMN1; SMN2 80/4885

“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.