SCHEMBL2806172

SCHEMBL2806172

O=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1)C1CC1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
POLB P06746 4/20 0.43
MAPT P10636 2/20 0.39
EPHX2 P34913 2/20 0.39
CYP2C9 P11712 2/20 0.38
P2RX7 Q99572 1/20 0.38
USP2 O75604 1/20 0.38
ALDH1A1 P00352 1/20 0.38
HPGD P15428 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C19 P33261 1/20 0.38
SCN9A Q15858 1/20 0.38
SSTR4 P31391 1/20 0.37
MEN1 O00255 1/20 0.37
CYP1A2 P05177 1/20 0.37
KMT2A Q03164 1/20 0.37
AURKA O14965 1/20 0.37
GAA P10253 1/20 0.37

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
SCHEMBL13128411 0.92 POLB (0.45) POLBMAPTEPHX2CYP2C9CYP3A4
SCHEMBL14865312 0.91 POLB (0.41) POLBMAPTEPHX2CYP2C9USP2
SCHEMBL13128471 0.87 CTDSP1 (0.39) POLBMAPTEPHX2CYP2C9P2RX7
SCHEMBL2809250 0.87 ALDH1A1 (0.41) POLBMAPTCYP2C9ALDH1A1HPGD
SCHEMBL185966 0.86 BDKRB1 (0.40) POLBMAPTCYP2C9ALDH1A1HPGD
SCHEMBL2806680 0.86 RAB9A (0.39) POLBCYP2C9P2RX7CYP3A4CYP2C19
SCHEMBL2806861 0.85 SMN1; SMN2 (0.40) POLBEPHX2P2RX7SCN9ASSTR4
SCHEMBL2813346 0.84 GAA (0.40) POLBMAPTCYP2C9ALDH1A1HPGD
SCHEMBL2807722 0.84 CTSL (0.44) POLBMAPTEPHX2ALDH1A1HPGD
SCHEMBL13128461 0.84 CTDSP1 (0.36) POLBEPHX2CYP2C9P2RX7SCN9A

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 POLB 3203/4885MAPT 4326/4885EPHX2 1733/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 POLB 3203/4885MAPT 4326/4885EPHX2 1733/4885

“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.