SCHEMBL3872095

SCHEMBL3872095

C#CCNc1nc(Nc2ccc(NC(=O)OCCCC)cc2)ncc1Br

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 3/20 0.59
CDK1 P06493 2/20 0.59
CCNB1 P14635 1/20 0.59
CCNE1 P24864 1/20 0.59
CA2 P00918 1/20 0.58
TBK1 Q9UHD2 1/20 0.46
EGFR P00533 2/20 0.45
KDR P35968 2/20 0.45
CHEK1 O14757 1/20 0.45
NTRK2 Q16620 1/20 0.45
GAA P10253 1/20 0.45
NPC1 O15118 6/20 0.44
RAB9A P51151 6/20 0.44
SMN1; SMN2 Q16637 5/20 0.44
MAPT P10636 3/20 0.44
HPGD P15428 2/20 0.44
ALDH1A1 P00352 2/20 0.44
CASP1 P29466 1/20 0.44
KDM4E B2RXH2 1/20 0.44
MAPK1 P28482 1/20 0.44

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
SCHEMBL13898381 0.87 CDK1 (0.67) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL13898557 0.85 CDK1 (0.60) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL13898518 0.85 CDK1 (0.60) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL13897549 0.82 CDK1 (0.70) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL13898570 0.82 CDK2 (0.69) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL3870543 0.81 CDK1 (0.65) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL14498989 0.80 CDK2 (0.64) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL13897631 0.79 CDK1 (0.65) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL4025895 0.78 CDK1 (0.70) CDK2CDK1CCNB1CCNE1CA2
SCHEMBL4022058 0.78 CDK1 (0.77) CDK2CDK1CCNB1CCNE1CA2

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-7504410-B2 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents SCHERING AKTIENGESELLSCHAFT (DE) 2009-03-17 US disclosed
US-7504410-B2 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents SCHERING AKTIENGESELLSCHAFT (DE) 2009-03-17 US disclosed
US-7504410-B2 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents SCHERING AKTIENGESELLSCHAFT (DE) 2009-03-17 US disclosed
EP-1565446-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2005-08-24 EP disclosed
US-20040186118-A1 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2004-09-23 US disclosed
WO-2004048343-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2004-06-10 WO 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-20040186118-A1 Chk-, Pdk- and Akt-inhibitory pyrimidines, their production and use as pharmaceutical agents DCK, PDPK1, DTYMK CDK2 105/4885CDK1 237/4885CCNB1 711/4885

“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.