SCHEMBL845822

SCHEMBL845822

CCOc1cccc([N+](=O)[O-])c1O[N+](=O)Oc1c(OCC)cccc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.58
LMNA P02545 2/20 0.58
KMT2A Q03164 6/20 0.55
MEN1 O00255 3/20 0.55
RECQL P46063 2/20 0.55
MAPT P10636 2/20 0.55
MAPK1 P28482 1/20 0.55
RAB9A P51151 4/20 0.51
NPC1 O15118 4/20 0.51
L3MBTL1 Q9Y468 2/20 0.46
HTT P42858 1/20 0.46
GAA P10253 1/20 0.45
TDP1 Q9NUW8 2/20 0.45
SMN1; SMN2 Q16637 1/20 0.44
POLB P06746 1/20 0.43
KDM4E B2RXH2 1/20 0.42
HSPB1 P04792 1/20 0.42

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
SCHEMBL845821 0.91 ALDH1A1 (0.58) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL14601545 0.89 ALDH1A1 (0.63) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL5678530 0.87 ALDH1A1 (0.61) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL2436211 0.83 ALDH1A1 (0.79) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL30159613 0.83 ALDH1A1 (0.79) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL10507215 0.82 ALDH1A1 (0.77) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL10507211 0.82 ALDH1A1 (0.77) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL11052582 0.81 ALDH1A1 (0.57) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL6063920 0.80 ALDH1A1 (0.53) ALDH1A1LMNAKMT2AMEN1RECQL
SCHEMBL5678528 0.79 ALDH1A1 (0.59) ALDH1A1LMNAKMT2AMEN1RECQL

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
EP-2432555-A1 N-(HETERO)ARYL-PYRROLIDINE DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AND PYRROL-3-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS Incyte Corporation (US) 2012-03-28 EP disclosed
WO-2010135650-A1 N-(HETERO)ARYL-PYRROLIDINE DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AND PYRROL-3-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS INCYTE CORPORATION (US) 2010-11-25 WO disclosed