SCHEMBL522461

SCHEMBL522461

O=C(ON1CCNCC1c1ccc([N+](=O)[O-])cc1)C(=O)ON1CCNCC1c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ADRB1 P08588 1/20 0.43
▸ SIRT6 Q8N6T7 1/20 0.43
▸ MAPT P10636 2/20 0.41
▸ KDM4E B2RXH2 1/20 0.41
▸ ALDH1A1 P00352 1/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ KCNJ1 P48048 1/20 0.39
▸ KCNH2 Q12809 1/20 0.39
▸ PKM P14618 1/20 0.37
▸ HTR7 P34969 2/20 0.37
▸ SLC18A3 Q16572 1/20 0.36
▸ HTR1A P08908 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ DPP4 P27487 1/20 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
SCHEMBL521516 0.85 LMNA (0.45) MAPTKDM4EALDH1A1
SCHEMBL7258863 0.78 ADRB1 (0.44) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL7230204 0.78 ADRB1 (0.44) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL8127953 0.77 ADRB1 (0.53) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL30165832 0.75 ALDH1A1 (0.50) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL27544020 0.75 ADRB1 (0.47) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL28408131 0.74 ADRB1 (0.43) ADRB1SIRT6MAPTKDM4EALDH1A1
SCHEMBL1184197 0.72 ALDH1A1 (0.43) MAPTKDM4EALDH1A1TDP1PKM
SCHEMBL27758968 0.71 ADRB1 (0.43) ADRB1SIRT6MAPTALDH1A1KCNJ1
SCHEMBL10625782 0.69 ALDH1A1 (0.40) ADRB1SIRT6MAPTKDM4EALDH1A1

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-2376491-B1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS CEPHALON INC (US) 2015-03-04 — — EP disclosed
US-8471005-B2 Pyrrolotriazines as ALK and JAK2 inhibitors CEPHALON, INC. (US) 2013-06-25 — — US disclosed
US-20120028919-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS CEPHALON, INC. (US) 2012-02-02 — — US disclosed
EP-2376491-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS Cephalon, Inc. (US) 2011-10-19 — — EP disclosed
WO-2010071885-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS CEPHALON, INC. (US) 2010-06-24 — — WO 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-20120028919-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS JAK2, ALK, ABL1 ADRB1 3478/4885SIRT6 3364/4885MAPT 3109/4885

“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.

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