SCHEMBL13757481

SCHEMBL13757481

CC(C)(C)n1nc(-c2ccc(C(F)(F)F)cc2)cc1-c1ccc(C(F)(F)F)cc1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.46
P2RY6 Q15077 7/20 0.44
RAD51 Q06609 1/20 0.41
KIF11 P52732 1/20 0.39
DYRK1A Q13627 2/20 0.39
DYRK2 Q92630 2/20 0.39
DYRK3 O43781 1/20 0.39
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
DYRK1B Q9Y463 1/20 0.39
GLO1 Q04760 1/20 0.38
F2RL3 Q96RI0 1/20 0.38
CYP2C9 P11712 1/20 0.37
NPC1 O15118 1/20 0.37
MAPT P10636 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL4474644 0.83 NPY5R (0.44) PTGS2RAD51KIF11F2RL3CYP2C9
SCHEMBL17259255 0.79 KCNH2 (0.38) PTGS2KIF11DYRK1ADYRK2DYRK3
SCHEMBL13757487 0.77 MEN1 (0.51) PTGS2P2RY6DYRK1ANPC1MAPT
SCHEMBL17259268 0.73 MAPT (0.47) PTGS2MAPT
SCHEMBL8684114 0.72 NPY5R (0.41) RAD51KIF11DYRK1ADYRK2DYRK3
SCHEMBL14557164 0.70 ALDH1A1 (0.46) PTGS2RAD51KIF11DYRK1ADYRK2
SCHEMBL4681659 0.70 NPY5R (0.46) PTGS2RAD51KIF11F2RL3CYP2C9
SCHEMBL1093634 0.70 PTGS2 (0.43) PTGS2CYP2C9
SCHEMBL2828552 0.69 RAD51 (0.42) PTGS2RAD51KIF11GLO1F2RL3
SCHEMBL13698757 0.69 PTGS1 (0.59) PTGS2P2RY6MAPTSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7579348-B2 Derivatives of 8-substituted xanthines PGXHEALTH, LLC (US) 2009-08-25 US disclosed
US-7579348-B2 Derivatives of 8-substituted xanthines PGXHEALTH, LLC (US) 2009-08-25 US disclosed
US-20070249598-A1 Derivatives of 8-substituted xanthines ADENOSINE THERAPEUTICS, LLC 2007-10-25 US disclosed
US-20070249598-A1 Derivatives of 8-substituted xanthines ADENOSINE THERAPEUTICS, LLC 2007-10-25 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 (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-20070249598-A1 Derivatives of 8-substituted xanthines ADORA2B, ADORA2A, ADORA3 PTGS2 648/4885P2RY6 20/4885RAD51 3410/4885

“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.