Sugi Predict

Sugi Predict / Compounds / SCHEMBL1571371

SCHEMBL1571371

SCHEMBL1571371

COC(=O)COc1cc(-c2cnn(C)c2)cc([N+](=O)[O-])c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 1/20 0.45
▸ ERN1 O75460 2/20 0.42
▸ CHRNB4 P30926 2/20 0.41
▸ CHRNA3 P32297 2/20 0.41
▸ ALDH1A1 P00352 3/20 0.41
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ GAA P10253 2/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP2C19 P33261 1/20 0.41
▸ RAB9A P51151 1/20 0.41
▸ ALK Q9UM73 1/20 0.39
▸ CCNT1 O60563 1/20 0.38
▸ CCNE2 O96020 1/20 0.38
▸ CCNE1 P24864 1/20 0.38
▸ CDK2 P24941 1/20 0.38
▸ CDK9 P50750 1/20 0.38
▸ WNT1 P04628 1/20 0.38
▸ GSK3B P49841 1/20 0.38
▸ DYRK1A Q13627 1/20 0.38
▸ MEN1 O00255 1/20 0.37

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
SCHEMBL1571761 0.88 PDK2 (0.47) ERN1CHRNB4CHRNA3ALDH1A1SMN1; SMN2
SCHEMBL1572803 0.81 LOXL2 (0.41) ERN1WNT1GSK3BDYRK1AMAPK8
SCHEMBL3322747 0.80 CHRNB4 (0.39) ERN1CHRNB4CHRNA3SMN1; SMN2ALK
SCHEMBL8060294 0.79 PTGS2 (0.61) PTGS2ALDH1A1SMN1; SMN2GAACYP1A2
SCHEMBL1875843 0.78 ALK (0.44) PTGS2ALDH1A1SMN1; SMN2GAACYP1A2
SCHEMBL1571965 0.78 GSK3B (0.43) ERN1CHRNB4CHRNA3GAACYP1A2
SCHEMBL1572923 0.78 GSK3B (0.40) ERN1SMN1; SMN2WNT1GSK3BDYRK1A
SCHEMBL17680435 0.78 CYP19A1 (0.55) ERN1ALDH1A1ALKCCNT1CCNE2
SCHEMBL2684045 0.76 PTGS2 (0.48) PTGS2CHRNB4CHRNA3ALDH1A1SMN1; SMN2
SCHEMBL1572958 0.76 GSK3B (0.42) ERN1CHRNB4CHRNA3ALDH1A1SMN1; 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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008079988-A9 QUINAZOLINES FOR PDK1 INHIBITION NOVARTIS AG (CH) 2011-05-12 — — WO disclosed
EP-2307385-A1 2 -ARYLAMINOQUINAZOLINES FOR TREATING PROLIFERATIVE DISEASES Novartis AG (CH) 2011-04-13 — — EP disclosed
US-20100216767-A1 QUINAZOLINES FOR PDK1 INHIBITION AIKAWA MINA 2010-08-26 — — US disclosed
US-20100121052-A1 Novel compounds for treating proliferative diseases JAIN RAMA 2010-05-13 — — US disclosed
WO-2009153313-A1 2 -ARYLAMINOQUINAZOLINES FOR TREATING PROLIFERATIVE DISEASES NOVARTIS AG (CH) 2009-12-23 — — WO disclosed
EP-2125755-A2 QUINAZOLINES FOR PDK1 INHIBITION Novartis Ag (CH) 2009-12-02 — — EP disclosed
WO-2008079988-A2 QUINAZOLINES FOR PDK1 INHIBITION NOVARTIS AG (CH) 2008-07-03 — — 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 (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-20100216767-A1 QUINAZOLINES FOR PDK1 INHIBITION PDK1, PDK2, PDK3 PTGS2 2926/4885ERN1 876/4885CHRNB4 4428/4885
US-20100121052-A1 Novel compounds for treating proliferative diseases PDK1, PDK2, PDK3 PTGS2 2841/4885ERN1 984/4885CHRNB4 4700/4885

“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.