SCHEMBL2270617

SCHEMBL2270617

O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCCN(Cc2ccccc2)C1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 2/20 0.44
JAK3 P52333 2/20 0.44
ROCK2 O75116 5/20 0.43
HTR6 P50406 3/20 0.43
MAPK1 P28482 1/20 0.43
KAT2B Q92831 5/20 0.42
BCHE P06276 1/20 0.41
ACHE P22303 1/20 0.41
BACE1 P56817 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
CCR2 P41597 3/20 0.40
ROCK1 Q13464 3/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
POLB P06746 1/20 0.40
OPRM1 P35372 1/20 0.39
OPRK1 P41145 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
SCHEMBL2270606 1.00 JAK2 (0.44) JAK2JAK3ROCK2HTR6MAPK1
SCHEMBL2278662 0.95 MAPK1 (0.48) ROCK2HTR6MAPK1BCHEACHE
SCHEMBL2278657 0.95 MAPK1 (0.48) ROCK2HTR6MAPK1BCHEACHE
SCHEMBL2282617 0.91 MAPK1 (0.54) JAK2JAK3HTR6MAPK1BCHE
SCHEMBL10281505 0.86 JAK2 (0.48) JAK2JAK3ROCK2HTR6KAT2B
SCHEMBL2280221 0.86 HTR6 (0.41) HTR6MAPK1BCHEACHEBACE1
SCHEMBL2277613 0.86 HTR6 (0.41) HTR6MAPK1BCHEACHEBACE1
SCHEMBL2293598 0.86 MAPK1 (0.40) HTR6MAPK1BCHEACHEBACE1
SCHEMBL2273831 0.86 PDE4B (0.40) HTR6BCHEMEN1KMT2AKDM4E
SCHEMBL30368521 0.86 PDE4B (0.40) HTR6BCHEMEN1KMT2AKDM4E

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
US-8461328-B2 Tricyclic heterocyclic compounds, compositions and methods of use thereof GENENTECH, INC. (US) 2013-06-11 US disclosed
EP-2523957-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF F. Hoffmann-La Roche AG (CH) 2012-11-21 EP disclosed
WO-2012085176-A1 TRICYCLIC PYRAZINONE COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF AS JANUS KINASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-06-28 WO disclosed
US-20110201593-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF GENENTECH, INC. (US) 2011-08-18 US disclosed
WO-2011086053-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF F. HOFFMANN-LA ROCHE AG (CH) 2011-07-21 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-20110201593-A1 TRICYCLIC HETEROCYCLIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF CCNY, CCNA1, CCNA2 JAK2 122/4885JAK3 780/4885ROCK2 2291/4885

“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.