SCHEMBL5333051

SCHEMBL5333051

CCCCCOc1cc(C(=O)OC)c([N+](=O)[O-])cn1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.50
HCAR3 P49019 2/20 0.43
THRA P10827 1/20 0.42
THRB P10828 1/20 0.42
PLA2G4B P0C869 1/20 0.42
PDGFRB P09619 1/20 0.41
FGFR1 P11362 1/20 0.41
PDGFRA P16234 1/20 0.41
FLT1 P17948 1/20 0.41
FGFR3 P22607 1/20 0.41
KDR P35968 1/20 0.41
MAPT P10636 3/20 0.41
MAPK1 P28482 2/20 0.41
LMNA P02545 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
GAA P10253 1/20 0.40
HSP90AA1 P07900 1/20 0.40
AKR1C3 P42330 1/20 0.40
AKR1C2 P52895 1/20 0.40

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
SCHEMBL21840077 0.87 PDGFRB (0.43) HCAR3PDGFRBFGFR1PDGFRAFLT1
SCHEMBL29901234 0.87 PDGFRB (0.43) HCAR3PDGFRBFGFR1PDGFRAFLT1
SCHEMBL28402286 0.87 PDGFRB (0.45) PDGFRBFGFR1PDGFRAFLT1FGFR3
SCHEMBL16692791 0.84 POLB (0.44) PDGFRBFGFR1PDGFRAFLT1FGFR3
SCHEMBL26651124 0.78 HTT (0.53) ESR1THRATHRBMAPTLMNA
SCHEMBL8601053 0.78 ESR1 (0.54) ESR1MAPTMAPK1LMNAHSP90AA1
SCHEMBL17541076 0.76 PDGFRB (0.48) PDGFRBFGFR1PDGFRAFLT1FGFR3
SCHEMBL28402302 0.76 SIRT6 (0.45) PDGFRBFGFR1PDGFRAFLT1FGFR3
SCHEMBL4255397 0.76 TDP1 (0.55) PLA2G4BMAPTMAPK1LMNAKMT2A
SCHEMBL29043661 0.76 ALDH1A1 (0.48) MAPTMAPK1LMNAKMT2ASMN1; SMN2

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-20070135459-A1 Substituted 7-aza-quinazoline compounds useful as p38 kinase inhibitors DEWDNEY NOLAN J 2007-06-14 US disclosed
US-7189731-B2 Substituted 7-azaquinazoline compounds useful as p38 kinase inhibitors ROCHE PALO ALTO LLC (US) 2007-03-13 US disclosed
EP-1620105-B1 (6-(PHENOXY)-PYRIDO¬3,4-D|PYRIMIDIN-2-YL)-AMINE DERIVATIVES AS P38 KINASE INHIBITORS FOR THE TREATMENT OF INFLAMMATORY CONDITIONS SUCH AS RHEUMATOID ARTHRITIS HOFFMANN LA ROCHE (CH) 2007-01-10 EP disclosed
EP-1620105-A1 (6-(PHENOXY)-PYRIDO[3,4-D]PYRIMIDIN-2-YL)-AMINE DERIVATIVES AS P38 KINASE INHIBITORS FOR THE TREATMENT OF INFLAMMATORY CONDITIONS SUCH AS RHEUMATOID ARTHRITIS F. HOFFMANN-LA ROCHE AG (CH) 2006-02-01 EP disclosed
WO-2004091625-A1 (6-(PHENOXY)-PYRIDO`3,4-D! PYRIMIDIN-2-YL)-AMINE DERIVATIVES AS P38 KINASE INHIBITORS FOR THE TREATMENT OF INFLAMMATORYY CONDITIONS SUCH AS RHEUMATOIS ARTRITIS F. HOFFMANN-LA ROCHE AG (CH) 2004-10-28 WO disclosed
US-20040209903-A1 Substituted 7-azaquinazoline compounds useful as p38 kinase inhibitors ROCHE PALO ALTO LLC 2004-10-21 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-20070135459-A1 Substituted 7-aza-quinazoline compounds useful as p38 kinase inhibitors MAPK7, MAPK1, MAPK8 ESR1 3701/4885HCAR3 1237/4885THRA 2713/4885
US-20040209903-A1 Substituted 7-azaquinazoline compounds useful as p38 kinase inhibitors MAPK1, MAPK7, MAPK6 ESR1 4096/4885HCAR3 2353/4885THRA 3324/4885

“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.