SCHEMBL3704630

SCHEMBL3704630

O=C(NC1CN(C(=O)c2nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c2Cl)C1)c1ccccc1

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RIPK1 Q13546 3/20 0.37
HDAC4 P56524 2/20 0.36
HDAC3 O15379 1/20 0.36
HDAC7 Q8WUI4 1/20 0.36
HDAC9 Q9UKV0 1/20 0.36
HDAC5 Q9UQL6 1/20 0.36
NCOR2 Q9Y618 1/20 0.36
F2R P25116 4/20 0.35
ADORA2A P29274 5/20 0.34
ADORA3 P0DMS8 4/20 0.34
ADORA2B P29275 2/20 0.34
EPHX2 P34913 1/20 0.34
DRD2 P14416 1/20 0.33
DRD4 P21917 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33

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
SCHEMBL7496417 0.94 RIPK1 (0.38) RIPK1HDAC4HDAC3HDAC7HDAC9
SCHEMBL3695032 0.90 EPHX2 (0.41) ADORA2AADORA3EPHX2
SCHEMBL3686846 0.89 SIGMAR1 (0.36) HDAC4HDAC3HDAC7HDAC9HDAC5
SCHEMBL3683434 0.89 TYRO3 (0.34) ADORA2AADORA3ADORA2BEPHX2
SCHEMBL3692325 0.88 KDM5A (0.36) HDAC4HDAC3HDAC7HDAC9HDAC5
SCHEMBL3691649 0.86 RBP4 (0.34) ADORA2AADORA3EPHX2
SCHEMBL7501903 0.86 GRIN2B (0.37) HDAC4HDAC3HDAC7HDAC9HDAC5
SCHEMBL3695329 0.86 SFRP1 (0.38)
SCHEMBL3689589 0.86 KDM5B (0.34) ADORA2AADORA3EPHX2
SCHEMBL7501784 0.85 POLB (0.36) RIPK1HDAC4HDAC3HDAC7HDAC9

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections GLAXOSMITHKLINE LLC 2012-05-17 US disclosed
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 US disclosed
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 US disclosed
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections GLAXOSMITHKLINE LLC 2009-07-09 US 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 (2 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-20120121540-A1 Certain Nitrogen Containing Bicyclic Chemical Entities For Treating Viral Infections OAT, HAVCR2, CPS1 RIPK1 2691/4885HDAC4 1478/4885HDAC3 501/4885
US-20090176778-A1 Certain nitrogen containing bicyclic chemical entities for treating viral infections OAT, HAVCR2, CPS1 RIPK1 2691/4885HDAC4 1478/4885HDAC3 501/4885

“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.