SCHEMBL3865501

SCHEMBL3865501

C#CCNc1nc(Nc2ccc(C(=O)OCC)cc2)ncc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.56
RAB9A P51151 4/20 0.56
NPC1 O15118 4/20 0.56
NFKB1 P19838 1/20 0.56
MAPK1 P28482 1/20 0.56
NFKB2 Q00653 1/20 0.56
RELA Q04206 1/20 0.56
GSK3B P49841 4/20 0.53
AURKA O14965 3/20 0.53
GSK3A P49840 3/20 0.53
MEN1 O00255 3/20 0.52
KMT2A Q03164 3/20 0.52
CYP1A2 P05177 1/20 0.52
CYP3A4 P08684 1/20 0.52
CYP2C9 P11712 1/20 0.52
CYP2C19 P33261 1/20 0.52
MCL1 Q07820 1/20 0.52
PTK2B Q14289 1/20 0.52
KDM4E B2RXH2 1/20 0.52
THRB P10828 1/20 0.48

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
SCHEMBL3873737 0.89 SMN1; SMN2 (0.53) MAPTRAB9ANPC1NFKB1MAPK1
SCHEMBL13897663 0.87 MEN1 (0.50) MAPTRAB9ANPC1NFKB1MAPK1
SCHEMBL13648657 0.84 ALK (0.52) MAPTRAB9ANPC1AURKAMEN1
SCHEMBL14498989 0.84 CDK2 (0.64) MAPTRAB9ANPC1GSK3BAURKA
SCHEMBL3873336 0.84 MEN1 (0.57) MAPTGSK3BAURKAGSK3AMEN1
SCHEMBL3865571 0.83 PTK2 (0.49) MAPK1GSK3BAURKAGSK3APTK2B
SCHEMBL5417832 0.81 STK17A (0.68) MAPTNPC1MAPK1GSK3BAURKA
SCHEMBL13898388 0.80 MEN1 (0.53) MAPTGSK3BAURKAGSK3AMEN1
SCHEMBL1918937 0.77 STK17A (0.61) MAPTRAB9ANPC1NFKB1MAPK1
SCHEMBL3869070 0.76 GSK3B (0.53) MAPTMAPK1GSK3BAURKAGSK3A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1565446-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2005-08-24 EP claimed
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 claimed
WO-2004048343-A1 CHK-, PDK- AND AKT-INHIBITORY PYRIMIDINES, THEIR PRODUCTION AND USE AS PHARMACEUTICAL AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2004-06-10 WO claimed
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 MAPT 2578/4885RAB9A 1508/4885NPC1 1449/4885

“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.