SCHEMBL3607008

SCHEMBL3607008

NC1=NC(N)C(CCNc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)([N+](=O)[O-])C=C1

nearest known ligand 0.33

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 1/20 0.33
PIK3CB P42338 1/20 0.33
PIK3CG P48736 1/20 0.33
GSK3B P49841 2/20 0.32
CDK1 P06493 1/20 0.32
GSK3A P49840 1/20 0.32
EGLN2 Q96KS0 1/20 0.31
DPP4 P27487 1/20 0.30

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
SCHEMBL3606283 0.95 PIK3CA (0.32) PIK3CAPIK3CBPIK3CGGSK3BCDK1
SCHEMBL3603972 0.86 EGLN2 (0.32) PIK3CAPIK3CBPIK3CGEGLN2
SCHEMBL3608386 0.86 PIK3CA (0.33) PIK3CAPIK3CBPIK3CGDPP4
SCHEMBL3607724 0.85
SCHEMBL3601736 0.83 PIK3CA (0.32) PIK3CAPIK3CBPIK3CGDPP4
Trifluoroacetic Acid SCHEMBL3610302 0.80
SCHEMBL5076231 0.75 GSK3B (0.38) PIK3CAPIK3CBPIK3CGGSK3BCDK1
SCHEMBL23780643 0.75 GSK3B (0.60) PIK3CAPIK3CBPIK3CGGSK3BCDK1
Hydrochloric Acid SCHEMBL18813497 0.74 GSK3B (0.59) PIK3CAPIK3CBPIK3CGGSK3BCDK1
SCHEMBL10270149 0.74 DPP4 (0.43) PIK3CAPIK3CBPIK3CGGSK3BEGLN2

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-9051323-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-06-09 US disclosed
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-02-14 US disclosed
US-8273752-B2 Substituted imidazopyrimidines and triazolopyrimidines BAYER INTELLECTUAL PROPERTY GMBH (DE) 2012-09-25 US disclosed
US-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2010-05-06 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-20100113441-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES TYMP, DPYD, THPO PIK3CA 405/4885PIK3CB 788/4885PIK3CG 1224/4885
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT PIK3CA 223/4885PIK3CB 509/4885PIK3CG 784/4885

“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.