SCHEMBL4416738

SCHEMBL4416738

CN(c1nc(NCCO)nc(N2CCC(c3ccccc3)CC2)c1C#N)C1CC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CDK1 P06493 1/20 0.40
KDM6B O15054 4/20 0.39
GRM2 Q14416 11/20 0.38
TDP1 Q9NUW8 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
GLA P06280 1/20 0.36
GAA P10253 1/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
KDM1A O60341 1/20 0.35
RCOR1 Q9UKL0 1/20 0.35

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
SCHEMBL4420988 0.89 ALDH1A1 (0.44) CDK1TDP1KDM4EMEN1ALDH1A1
SCHEMBL4416406 0.84 KDM4E (0.44) KDM6BGRM2TDP1KDM4EMEN1
SCHEMBL4412348 0.84 ALDH1A1 (0.41) GRM2KDM4EMEN1ALDH1A1GLA
SCHEMBL4412497 0.83 PDE4A (0.43) KDM6BGRM2TDP1KDM4EALDH1A1
SCHEMBL4416743 0.80 GRM2 (0.42) KDM6BGRM2TDP1KDM4EMEN1
SCHEMBL4417537 0.79 GRM2 (0.42) KDM6BGRM2TDP1MEN1GAA
SCHEMBL4412351 0.78 GRM2 (0.42) KDM6BGRM2KDM4EMEN1ALDH1A1
SCHEMBL4420345 0.77 ALDH1A1 (0.42) GRM2KDM4EMEN1ALDH1A1GLA
SCHEMBL4416954 0.76 CDK1 (0.37) CDK1TDP1KDM4EALDH1A1MAPT
SCHEMBL27604213 0.76 MKNK1 (0.41) KDM6BGRM2TDP1KDM4EALDH1A1

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
EP-1397351-B1 PYRIMIDINE, TRIAZINE AND PYRAZINE DERIVATIVES AS GLUTAMATE RECEPTORS HOFFMANN LA ROCHE (CH) 2009-11-11 EP disclosed
CN-1245391-C Pyrimidine, Triazine and pyrazine derivatives as glutamate receptors HOFFMANN LA ROCHE (CH) 2006-03-15 CN disclosed
CN-1512988-A Pyrimidine, Triazine and pyrazine derivatives as glutamate receptors - 2004-07-14 CN disclosed
US-6673795-B2 SUCH AS 6-(4-(4-FLUORO-PHENYL)-PIPERAZIN-1-YL)-2-METHYL-5-NITRO-3-(2,2,2-TRIFLUORO -ETHYL)-3H-PYRIMIDIN-4-ONE, WHICH ARE METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS USEFUL IN TREATING PSYCHOLOGICAL DISORDERS HOFFMANN-LA ROCHE INC. 2004-01-06 US disclosed
US-20030060466-A1 Pyrimidine, pyrazine and triazine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2003-03-27 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-20030060466-A1 Pyrimidine, pyrazine and triazine derivatives P2RX5, IL5, P2RX2 CDK1 647/4885KDM6B 3959/4885GRM2 441/4885

“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.