SCHEMBL5333048

SCHEMBL5333048

CCCCCOc1nccc(C(=O)OC)c1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.40
TSHR P16473 2/20 0.40
TP53 P04637 1/20 0.40
MAPK1 P28482 1/20 0.40
LMNA P02545 3/20 0.40
NPC1 O15118 2/20 0.40
CYP1A2 P05177 2/20 0.40
CYP2C19 P33261 2/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
ALDH1A1 P00352 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
NFKB1 P19838 1/20 0.39
NFKB2 Q00653 1/20 0.39
RELA Q04206 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
CNR1 P21554 2/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MAOA P21397 1/20 0.38
MAOB P27338 1/20 0.38

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
SCHEMBL8599555 0.78 CNR1 (0.42) MAPK1LMNANPC1ALDH1A1SMN1; SMN2
SCHEMBL8601051 0.77 ALDH1A1 (0.49) CYP3A4TSHRTP53MAPK1LMNA
SCHEMBL11308967 0.75 MAOA (0.48) TSHRTP53SMN1; SMN2CNR1MAOA
SCHEMBL16563790 0.74 ATR (0.49) MAPK1LMNAALDH1A1SMN1; SMN2TDP1
SCHEMBL9965037 0.73 MAPT (0.42) CYP3A4MAPK1LMNANPC1CYP2D6
SCHEMBL28029191 0.73 ALDH1A1 (0.49) MAPK1LMNAALDH1A1SMN1; SMN2TDP1
SCHEMBL16389308 0.72 L3MBTL1 (0.39) TSHRMAPK1LMNACYP1A2CYP2C19
SCHEMBL8421994 0.71 ALDH1A1 (0.55) TSHRMAPK1LMNAALDH1A1SMN1; SMN2
SCHEMBL5333051 0.71 ESR1 (0.50) MAPK1LMNASMN1; SMN2L3MBTL1MAOA
SCHEMBL7970564 0.71 CYP19A1 (0.54) CYP3A4LMNANPC1CYP1A2CYP2C19

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 CYP3A4 2203/4885TSHR 1743/4885TP53 1263/4885
US-20040209903-A1 Substituted 7-azaquinazoline compounds useful as p38 kinase inhibitors MAPK1, MAPK7, MAPK6 CYP3A4 2933/4885TSHR 2700/4885TP53 1330/4885

“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.