SCHEMBL2805291

SCHEMBL2805291

NC1(C(=O)NCc2ncc(Nc3ccccc3C(F)(F)F)cc2Cl)CC1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 7/20 0.39
PTGS2 P35354 1/20 0.38
SIRT2 Q8IXJ6 1/20 0.36
HSD17B13 Q7Z5P4 1/20 0.36
AKT2 P31751 1/20 0.36
NPC1 O15118 2/20 0.36
RAB9A P51151 2/20 0.36
KMT2A Q03164 2/20 0.36
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
MEN1 O00255 1/20 0.36
MAPT P10636 1/20 0.36
XBP1 P17861 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
GAA P10253 1/20 0.36
HPGD P15428 1/20 0.36
CXCR2 P25025 1/20 0.36
TRPV1 Q8NER1 1/20 0.35

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
SCHEMBL13128964 0.90 CNR2 (0.40) P2RX7AKT2RAB9ASMN1; SMN2MAPT
Hydrochloric Acid SCHEMBL2808081 0.89 AKT2 (0.39) P2RX7AKT2KMT2AMEN1CNR2
SCHEMBL2809140 0.89 DHODH (0.42) P2RX7SIRT2RAB9AKMT2ATSHR
SCHEMBL14865294 0.84 P2RX7 (0.36) P2RX7KMT2AMEN1CNR2
SCHEMBL185656 0.83 DHODH (0.40) PTGS2SIRT2KMT2AMEN1MAPT
SCHEMBL2808145 0.81 CNR2 (0.36) P2RX7AKT2CNR2
SCHEMBL13128961 0.81 CNR2 (0.40) P2RX7RAB9ASMN1; SMN2MAPTKDM4E
SCHEMBL2806114 0.81 BDKRB1 (0.39) P2RX7KMT2AMEN1ALDH1A1GAA
SCHEMBL2811328 0.80 MEN1 (0.40) P2RX7SIRT2KMT2ASMN1; SMN2MEN1
SCHEMBL2809028 0.80 P2RX7 (0.38) P2RX7AKT2CNR2

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 8 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-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 P2RX7 30/4885PTGS2 3027/4885SIRT2 4042/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885PTGS2 3027/4885SIRT2 4042/4885

“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.