SCHEMBL2811689

SCHEMBL2811689

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cncc(O)c1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.45
KDM1A O60341 2/20 0.35
HDAC1 Q13547 2/20 0.35
CNR1 P21554 1/20 0.35
MYC P01106 1/20 0.35
MAX P61244 1/20 0.35
ALDH1A1 P00352 1/20 0.35
SCD O00767 4/20 0.34
MT-CO2 P00403 1/20 0.34
CTDSP1 Q9GZU7 1/20 0.34
CXCR2 P25025 1/20 0.34
AURKA O14965 1/20 0.34
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33
MAPK9 P45984 1/20 0.33
MAPK10 P53779 1/20 0.33
PTK2 Q05397 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
SCHEMBL2811692 1.00 BDKRB1 (0.45) BDKRB1KDM1AHDAC1CNR1MYC
SCHEMBL2809013 0.91 BDKRB1 (0.44) BDKRB1KDM1AHDAC1MYCMAX
SCHEMBL2809017 0.91 BDKRB1 (0.44) BDKRB1KDM1AHDAC1MYCMAX
SCHEMBL2810328 0.91 BDKRB1 (0.37) BDKRB1MYCMAXALDH1A1SCD
SCHEMBL2806710 0.90 BDKRB1 (0.46) BDKRB1MYCMAXALDH1A1SCD
SCHEMBL2805620 0.90 HDAC1 (0.41) BDKRB1HDAC1MYCMAXALDH1A1
SCHEMBL2804934 0.89 BDKRB1 (0.48) BDKRB1CNR1ALDH1A1PTK2
SCHEMBL2804932 0.89 BDKRB1 (0.48) BDKRB1CNR1ALDH1A1PTK2
SCHEMBL2804848 0.88 BDKRB1 (0.38) BDKRB1HDAC1MYCMAXALDH1A1
SCHEMBL2811098 0.88 NAMPT (0.41) BDKRB1MYCMAXAURKA

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-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
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 BDKRB1 289/4885KDM1A 3672/4885HDAC1 1428/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885KDM1A 3672/4885HDAC1 1428/4885

“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.