SCHEMBL877419

SCHEMBL877419

CCCCOc1cccc(/C=C/N2CCCC2)c1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.40
ALDH1A1 P00352 4/20 0.40
BCHE P06276 1/20 0.39
TLR4 O00206 1/20 0.39
TLR2 O60603 1/20 0.39
MEN1 O00255 4/20 0.39
KMT2A Q03164 4/20 0.39
LTA4H P09960 1/20 0.38
PTGS1 P23219 1/20 0.38
PTGS2 P35354 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
NCOA1 Q15788 1/20 0.38
NCOA3 Q9Y6Q9 1/20 0.38
CYP1A2 P05177 2/20 0.37
CYP2C19 P33261 2/20 0.37
CYP2D6 P10635 1/20 0.37
L3MBTL1 Q9Y468 2/20 0.37
NPC1 O15118 3/20 0.37
RAB9A P51151 2/20 0.37
RECQL P46063 2/20 0.37

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
SCHEMBL8026962 0.82 MEN1 (0.47) MAPTBCHEMEN1KMT2ASMN1; SMN2
SCHEMBL860576 0.82 MEN1 (0.47) MAPTBCHEMEN1KMT2ASMN1; SMN2
SCHEMBL28310966 0.75 MAPT (0.48) MAPTALDH1A1TLR4TLR2MEN1
SCHEMBL6654111 0.75 ALDH1A1 (0.36) MAPTALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL6654108 0.75 ALDH1A1 (0.36) MAPTALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL876731 0.73 KMT2A (0.40) MAPTALDH1A1TLR4TLR2MEN1
SCHEMBL877094 0.73 ALDH1A1 (0.55) MAPTALDH1A1TLR4TLR2MEN1
SCHEMBL8973566 0.73 NPC1 (0.56) MAPTALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL5319025 0.73 KMT2A (0.44) MAPTALDH1A1MEN1KMT2ASMN1; SMN2
SCHEMBL16958754 0.72 MEN1 (0.44) MAPTALDH1A1MEN1KMT2ASMN1; 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 7 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
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 MAPT 831/4885ALDH1A1 2543/4885BCHE 858/4885
US-20120149702-A1 INHIBITORS OF CELLULAR NECROSIS TNF, AIFM1, BAD MAPT 831/4885ALDH1A1 2543/4885BCHE 858/4885

“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.