SCHEMBL3003787

SCHEMBL3003787

CC(C)(C)OC(=O)n1c(-c2ccccc2)c(Br)c2cc(CN3CCNC(=O)C3)cc([N+](=O)[O-])c21

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.35
TAAR1 Q96RJ0 1/20 0.34
CCNB2 O95067 1/20 0.34
CDK1 P06493 1/20 0.34
CCNB1 P14635 1/20 0.34
GSK3B P49841 1/20 0.34
CCNB3 Q8WWL7 1/20 0.34
MAPK1 P28482 1/20 0.34
GRM5 P41594 1/20 0.33
ALDH1A1 P00352 2/20 0.32
KDM4E B2RXH2 1/20 0.32
MAPT P10636 1/20 0.32
KMT2A Q03164 1/20 0.32
MCL1 Q07820 3/20 0.32
BCL2 P10415 2/20 0.32
BCL2L1 Q07817 1/20 0.32
GRM2 Q14416 1/20 0.32
LMNA P02545 1/20 0.31
BLM P54132 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL3415067 0.84 ALDH1A1 (0.35) TAAR1MAPK1ALDH1A1KDM4EMAPT
SCHEMBL3000328 0.82 MCL1 (0.35) KMT2AMCL1BCL2BCL2L1NR1H2
SCHEMBL27808381 0.80 NR1H2 (0.36) MCL1BCL2BCL2L1NR1H2NR1H3
SCHEMBL3725045 0.76 NR1H2 (0.39) NR1H2NR1H3
SCHEMBL3005212 0.74 GRM5 (0.36) TAAR1GRM5KMT2AGRM2
SCHEMBL3760238 0.69 NR1H2 (0.34) ALDH1A1MAPTMCL1BCL2BCL2L1
SCHEMBL31022362 0.65 NR1H2 (0.42) NR1H2NR1H3
SCHEMBL29205607 0.65 NR1H2 (0.49) NR1H2NR1H3
SCHEMBL30182892 0.64 NR1H2 (0.51) NR1H2NR1H3
SCHEMBL29205627 0.64 NR1H2 (0.51) NR1H2NR1H3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2178870-B1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG CHEMICAL LTD (KR) 2018-09-19 EP disclosed
US-9000028-B2 Indole and indazole compounds as an inhibitor of cellular necrosis LG LIFE SCIENCES LTD. (KR) 2015-04-07 US disclosed
US-20130237532-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD. (KR) 2013-09-12 US disclosed
US-8436038-B2 Indole and indazole compounds as an inhibitor of cellular necrosis LG LIFE SCIENCES LTD. (KR) 2013-05-07 US disclosed
US-20100197673-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD (KR) 2010-08-05 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-20130237532-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS IDO1, IDO2, NFATC1 ACHE 847/4885TAAR1 2533/4885CCNB2 973/4885
US-20100197673-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS IDO1, IDO2, NFATC1 ACHE 847/4885TAAR1 2533/4885CCNB2 973/4885

“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.