SCHEMBL3607009

SCHEMBL3607009

Nc1cc(CCNc2nc(-c3ccc(Cl)cc3Cl)cc3nccn23)c([N+](=O)[O-])c(N)n1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 6/20 0.37
GSK3A P49840 3/20 0.37
CDK1 P06493 2/20 0.37
PIK3CA P42336 1/20 0.36
PIK3CB P42338 1/20 0.36
PIK3CG P48736 1/20 0.36
CCNB2 O95067 1/20 0.35
CCNB1 P14635 1/20 0.35
CCNB3 Q8WWL7 1/20 0.35
TP53 P04637 1/20 0.35
HPGD P15428 1/20 0.35
AKT3 Q9Y243 1/20 0.33
DPP4 P27487 1/20 0.33
MAPT P10636 2/20 0.33
RECQL P46063 1/20 0.33
BLM P54132 1/20 0.33
CDK5 Q00535 1/20 0.33
CDK5R1 Q15078 1/20 0.33
NPC1 O15118 1/20 0.33
EGLN2 Q96KS0 1/20 0.32

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
SCHEMBL3606285 0.96 GSK3B (0.36) GSK3BGSK3ACDK1PIK3CAPIK3CB
Formic Acid SCHEMBL3609241 0.87 GSK3B (0.36) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL3606332 0.86 TP53 (0.38) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL3608387 0.85 PIK3CA (0.34) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL3603974 0.85 EGLN2 (0.35) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL3607730 0.85 MAPT (0.31) MAPTRECQLBLMCDK5CDK5R1
SCHEMBL3601739 0.85 PIK3CA (0.34) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL10270002 0.81 GSK3B (0.56) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL12680798 0.81 GSK3B (0.45) GSK3BGSK3ACDK1PIK3CAPIK3CB
SCHEMBL10270551 0.80 GSK3B (0.53) GSK3BGSK3ACDK1PIK3CAPIK3CB

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 GSK3B 3269/4885GSK3A 3185/4885CDK1 1050/4885
US-20130040946-A1 SUBSTITUTED IMIDAZOPYRIMIDINES AND TRIAZOLOPYRIMIDINES THPO, TYMP, TPMT GSK3B 3009/4885GSK3A 2953/4885CDK1 818/4885

“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.