Sugi Predict

Sugi Predict / Compounds / SCHEMBL2391396

SCHEMBL2391396

SCHEMBL2391396

CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1Oc1cc(F)ccc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.39
▸ MAPT P10636 2/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ PDE4B Q07343 2/20 0.37
▸ FAAH O00519 1/20 0.36
▸ ACHE P22303 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ NPC1 O15118 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ HCRTR1 O43613 1/20 0.35
▸ HCRTR2 O43614 1/20 0.35
▸ RORC P51449 2/20 0.35
▸ TAS1R3 Q7RTX0 1/20 0.35
▸ TAS1R1 Q7RTX1 1/20 0.35
▸ TAS1R2 Q8TE23 1/20 0.35
▸ F2R P25116 1/20 0.35
▸ EPHX2 P34913 1/20 0.35
▸ HTT P42858 1/20 0.35

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
SCHEMBL2379088 0.83 TAS1R3 (0.38) L3MBTL1PDE4BKMT2AHCRTR1HCRTR2
SCHEMBL2389864 0.83 TAS1R3 (0.38) L3MBTL1PDE4BKMT2AHCRTR1HCRTR2
SCHEMBL12290387 0.82 PDE4B (0.38) L3MBTL1PDE4BKMT2AHCRTR1HCRTR2
SCHEMBL2378339 0.82 DRD2 (0.42) ALDH1A1MAPTPDE4BFAAHACHE
SCHEMBL2378345 0.82 DRD2 (0.42) ALDH1A1MAPTPDE4BFAAHACHE
SCHEMBL2380608 0.81 ALDH1A1 (0.41) ALDH1A1MAPTL3MBTL1FAAHACHE
SCHEMBL2380298 0.81 ALDH1A1 (0.41) ALDH1A1MAPTL3MBTL1FAAHACHE
SCHEMBL2394933 0.80 DRD2 (0.41) ALDH1A1MAPTFAAHACHEMEN1
SCHEMBL12256730 0.80 ALDH1A1 (0.40) ALDH1A1MAPTL3MBTL1FAAHACHE
Hydrochloric Acid SCHEMBL2369425 0.79 ALDH1A1 (0.39) ALDH1A1MAPTL3MBTL1FAAHACHE

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
EP-2539345-B1 4-[CYCLOALKYLOXY(HETERO)ARYLAMINO]-THIENO[2,3-D]PYRIMIDINES HAVING MNK1/ MNK2 INHIBITING ACTIVITY FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2015-07-22 — — EP disclosed
EP-2539345-B1 4-[CYCLOALKYLOXY(HETERO)ARYLAMINO]-THIENO[2,3-D]PYRIMIDINES HAVING MNK1/ MNK2 INHIBITING ACTIVITY FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INT (DE) 2015-07-22 — — EP disclosed
US-8754079-B2 Cycloalkyl containing thienopyrimidines for pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 — — US disclosed
US-8754079-B2 Cycloalkyl containing thienopyrimidines for pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-17 — — US disclosed
US-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-08 — — US disclosed
US-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-08 — — 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 (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-20110217311-A1 CYCLOALKYL CONTAINING THIENOPYRIMIDINES FOR PHARMACEUTICAL COMPOSITIONS DTYMK, CMPK1, UCK2 ALDH1A1 4123/4885MAPT 2378/4885L3MBTL1 4003/4885

“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.