SCHEMBL521485

SCHEMBL521485

COc1cccc(C2(NC(=O)OC(C)(C)C)CCC2)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.45
HDAC1 Q13547 1/20 0.45
HDAC2 Q92769 1/20 0.45
HDAC6 Q9UBN7 1/20 0.45
SLC6A9 P48067 1/20 0.44
SCN9A Q15858 1/20 0.43
ROCK2 O75116 3/20 0.43
ROCK1 Q13464 2/20 0.43
CACNA1B Q00975 1/20 0.42
ALDH1A1 P00352 3/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
ADAM17 P78536 1/20 0.41
AKT1 P31749 1/20 0.40
AKT2 P31751 1/20 0.40
SLC6A4 P31645 2/20 0.40
SLC22A1 O15245 1/20 0.40
SLC6A2 P23975 1/20 0.39
SLC6A3 Q01959 1/20 0.39
GFER P55789 1/20 0.39

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
SCHEMBL31237047 0.84 AKT1 (0.40) ALDH1A1AKT1AKT2L3MBTL1MAPT
SCHEMBL6678166 0.84 AKT1 (0.39) SCN9AALDH1A1AKT1AKT2
SCHEMBL30749325 0.84 AKT1 (0.43) ALDH1A1AKT1AKT2NPC1RAB9A
SCHEMBL17040898 0.83 SSTR4 (0.47) HDAC3HDAC1HDAC2HDAC6SLC6A9
SCHEMBL30344109 0.82 ADAM17 (0.44) HDAC3HDAC1HDAC2HDAC6SCN9A
SCHEMBL31237008 0.82 AKT1 (0.40) HDAC3HDAC1HDAC2HDAC6ROCK2
SCHEMBL31359861 0.82 ADAM17 (0.44) HDAC3HDAC1HDAC2HDAC6SCN9A
SCHEMBL30749314 0.81 AKT1 (0.40) HDAC3HDAC1HDAC2HDAC6SCN9A
SCHEMBL27223610 0.81 AKT1 (0.40) HDAC3HDAC1HDAC2HDAC6SCN9A
SCHEMBL31292775 0.81 AKT1 (0.41) ALDH1A1AKT1AKT2NPC1RAB9A

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 HDAC3 841/4885HDAC1 811/4885HDAC2 1272/4885

“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.