SCHEMBL2807486

SCHEMBL2807486

O=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1)c1cnc(C(F)(F)F)nc1

nearest known ligand 0.41

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 4/20 0.41
HDAC1 Q13547 4/20 0.41
HDAC2 Q92769 4/20 0.41
HDAC6 Q9UBN7 4/20 0.41
CNR2 P34972 1/20 0.37
BDKRB1 P46663 1/20 0.35
P2RX7 Q99572 2/20 0.34
AURKA O14965 1/20 0.33
TRPA1 O75762 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
SCHEMBL2811921 0.92 HDAC3 (0.38) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL2805859 0.92 BDKRB1 (0.41) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL2809285 0.90 HDAC1 (0.37) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL2806715 0.90 BDKRB1 (0.38) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL186730 0.90 TRPA1 (0.40) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL2804954 0.90 HDAC3 (0.44) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL14963913 0.90 HDAC3 (0.40) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL186050 0.89 CNR1 (0.36) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL186398 0.89 HDAC1 (0.35) HDAC3HDAC1HDAC2HDAC6CNR2
SCHEMBL186387 0.89 KCNQ3 (0.42) HDAC3HDAC1HDAC2HDAC6CNR2

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 HDAC3 1696/4885HDAC1 1428/4885HDAC2 2443/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 HDAC3 1696/4885HDAC1 1428/4885HDAC2 2443/4885

“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.