SCHEMBL1918656

SCHEMBL1918656

COc1cc(C(O)CNc2nc(Nc3ccc(Cl)cc3)ncc2[N+](=O)[O-])ccc1O

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 2/20 0.52
PTK2B Q14289 2/20 0.43
MAPT P10636 2/20 0.43
CYP3A4 P08684 2/20 0.43
MEN1 O00255 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
KMT2A Q03164 1/20 0.43
MCL1 Q07820 1/20 0.43
GSK3B P49841 4/20 0.42
GSK3A P49840 3/20 0.42
JAK3 P52333 3/20 0.42
MAPK1 P28482 2/20 0.42
MAPK8 P45983 2/20 0.42
JAK2 O60674 2/20 0.42
CDC7 O00311 1/20 0.42
PLK4 O00444 1/20 0.42
CHEK1 O14757 1/20 0.42
DCLK1 O15075 1/20 0.42

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
SCHEMBL1918809 0.85 STK17A (0.60) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1917040 0.84 STK17A (0.55) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1916408 0.84 STK17A (0.56) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1917114 0.82 STK17A (0.61) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1916380 0.80 STK17A (0.66) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1916779 0.77 STK17A (0.64) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1917871 0.76 STK17A (0.69) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL1917364 0.75 PTK2 (0.50) STK17APTK2BJAK3JAK2NTRK1
SCHEMBL5413782 0.75 STK17A (0.72) STK17APTK2BMAPTCYP3A4MEN1
SCHEMBL3283488 0.74 STK17A (0.60) STK17APTK2BMAPTCYP3A4MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8420630-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-04-16 US disclosed
EP-2090571-B1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation BOEHRINGER INGELHEIM PHARMA (DE) 2012-05-16 EP disclosed
EP-2332924-A1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2011-06-15 EP disclosed
US-20100152167-A1 PYRIMIDINE DERIVATIVES BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7709480-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-04 US disclosed
EP-2090571-A1 Pyrimidine derivates, medicaments comprising them, their use and process of their preparation Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2009-08-19 EP disclosed
EP-1438053-B1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME BOEHRINGER INGELHEIM PHARMA (DE) 2008-09-10 EP disclosed
US-7173028-B2 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2007-02-06 US disclosed
US-20060100211-A1 Pyrimidine derivatives BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2006-05-11 US disclosed
EP-1438053-A1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME Boehringer Ingelheim Pharma GmbH & Co.KG (DE) 2004-07-21 EP disclosed
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-09-11 US disclosed
WO-2003032997-A1 PYRIMIDINE DERIVATIVES, PHARMACEUTICAL AGENT CONTAINING SAID COMPOUNDS, USE AND METHOD FOR MAKING SAME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-04-24 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 (3 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-20060100211-A1 Pyrimidine derivatives TYMP, TYMS, DPYD STK17A 1083/4885PTK2B 1613/4885MAPT 2061/4885
US-20030171359-A1 Suitable for treatment of illnesses characterised by excessive or abnormal cell proliferation; viral, bacterial, fungal and/or parasitic infections, skin diseases, bone diseases, cardiovascular diseases COL1A1, MKI67, INSR STK17A 2304/4885PTK2B 954/4885MAPT 3134/4885
US-20100152167-A1 PYRIMIDINE DERIVATIVES TYMP, TYMS, DPYD STK17A 1083/4885PTK2B 1613/4885MAPT 2061/4885

“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.