SCHEMBL13128481

SCHEMBL13128481

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cccnn1

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTDSP1 Q9GZU7 1/20 0.35
AURKA O14965 1/20 0.35
MYC P01106 1/20 0.35
MAX P61244 1/20 0.35
KMT2A Q03164 1/20 0.35
P2RX7 Q99572 3/20 0.34
NAMPT P43490 2/20 0.34
BDKRB1 P46663 2/20 0.34
HTT P42858 2/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
HPGD P15428 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
SCD O00767 2/20 0.33
DCTPP1 Q9H773 2/20 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
SCHEMBL2808601 0.88 CTDSP1 (0.35) CTDSP1AURKAMYCMAXKMT2A
SCHEMBL2809802 0.87 IDO1 (0.35) CTDSP1AURKAMYCMAXP2RX7
SCHEMBL13128480 0.87 CTDSP1 (0.35) CTDSP1AURKAMYCMAXKMT2A
SCHEMBL2809658 0.87 CYP1A2 (0.39) AURKAKMT2ANAMPTBDKRB1ALDH1A1
SCHEMBL13128468 0.87 BDKRB1 (0.38) CTDSP1AURKAMYCMAXNAMPT
SCHEMBL2811096 0.86 NAMPT (0.41) AURKAMYCMAXKMT2ANAMPT
SCHEMBL2811098 0.86 NAMPT (0.41) AURKAMYCMAXKMT2ANAMPT
SCHEMBL13128493 0.86 IDO1 (0.37) CTDSP1AURKAMYCMAXBDKRB1
SCHEMBL13128509 0.86 CTDSP1 (0.35) CTDSP1AURKAMYCMAXBDKRB1
SCHEMBL13128486 0.85 MT-CO2 (0.34) CTDSP1AURKAMYCMAXKMT2A

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 5 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
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
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 CTDSP1 4271/4885AURKA 3494/4885MYC 4605/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CTDSP1 4271/4885AURKA 3494/4885MYC 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.