Sugi Predict

Sugi Predict / Compounds / SCHEMBL2512413

SCHEMBL2512413

SCHEMBL2512413

COCc1cc2c(cc1Nc1ncc3ccc(-c4ccccc4N(C)S(C)(=O)=O)n3n1)CCC1(CCNCC1)O2

nearest known ligand 0.57

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ALK Q9UM73 15/20 0.57
▸ NPM1 P06748 9/20 0.56
▸ INSR P06213 6/20 0.52
▸ JAK2 O60674 7/20 0.50
▸ CYP3A4 P08684 1/20 0.48
▸ KCNH2 Q12809 1/20 0.48
▸ PTK2 Q05397 1/20 0.47

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
SCHEMBL520570 0.83 ALK (0.68) ALKNPM1INSRJAK2CYP3A4
SCHEMBL2509861 0.79 ALK (0.70) ALKNPM1INSRJAK2KCNH2
SCHEMBL520991 0.79 ALK (0.70) ALKNPM1INSRJAK2KCNH2
SCHEMBL521006 0.73 ALK (0.74) ALKNPM1INSRJAK2CYP3A4
SCHEMBL520748 0.72 ALK (1.00) ALKNPM1INSRJAK2KCNH2
SCHEMBL519796 0.72 ALK (1.00) ALKNPM1INSRJAK2CYP3A4
SCHEMBL519655 0.72 ALK (0.75) ALKNPM1INSRJAK2CYP3A4
SCHEMBL520156 0.71 ALK (0.69) ALKNPM1INSRJAK2CYP3A4
SCHEMBL520781 0.70 ALK (0.70) ALKNPM1INSRJAK2CYP3A4
SCHEMBL521720 0.70 ALK (0.62) ALKNPM1INSRJAK2CYP3A4

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-2376491-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS Cephalon, Inc. (US) 2011-10-19 — — EP claimed
WO-2010071885-A1 PYRROLOTRIAZINES AS ALK AND JAK2 INHIBITORS CEPHALON, INC. (US) 2010-06-24 — — WO claimed