Sugi Predict

Sugi Predict / Compounds / SCHEMBL2805157

SCHEMBL2805157

SCHEMBL2805157

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccnc(O)c1

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ AURKA O14965 3/20 0.39
▸ BDKRB1 P46663 1/20 0.37
▸ MYC P01106 1/20 0.35
▸ MAX P61244 1/20 0.35
▸ SCD O00767 5/20 0.34
▸ CTDSP1 Q9GZU7 1/20 0.34
▸ P2RX7 Q99572 1/20 0.34
▸ KDM1A O60341 2/20 0.34
▸ HDAC1 Q13547 2/20 0.34
▸ MAPK9 P45984 1/20 0.33
▸ MAPK10 P53779 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ PTK2 Q05397 1/20 0.33
▸ SCN5A Q14524 1/20 0.33
▸ SCN9A Q15858 1/20 0.33
▸ AURKB Q96GD4 1/20 0.33

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
SCHEMBL2805158 1.00 AURKA (0.39) AURKABDKRB1MYCMAXSCD
SCHEMBL2811891 0.91 AURKA (0.39) AURKABDKRB1MYCMAXSCD
SCHEMBL2811894 0.91 AURKA (0.39) AURKABDKRB1MYCMAXSCD
SCHEMBL2806970 0.91 AURKA (0.39) AURKABDKRB1MYCMAXSCD
SCHEMBL2806967 0.91 AURKA (0.39) AURKABDKRB1MYCMAXSCD
SCHEMBL2811098 0.89 NAMPT (0.41) AURKABDKRB1MYCMAX
SCHEMBL2811096 0.89 NAMPT (0.41) AURKABDKRB1MYCMAX
SCHEMBL2808664 0.89 BDKRB1 (0.40) AURKABDKRB1MYCMAXKDM1A
SCHEMBL2808667 0.89 BDKRB1 (0.40) AURKABDKRB1MYCMAXKDM1A
SCHEMBL2808827 0.88 MYC (0.39) AURKABDKRB1MYCMAXSCD

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
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 — — US disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 — — US disclosed
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 — — EP disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 — — 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AURKA 3494/4885BDKRB1 289/4885MYC 4605/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AURKA 3494/4885BDKRB1 289/4885MYC 4605/4885

“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.