SCHEMBL2807036

SCHEMBL2807036

Nc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3Cl)CCOC2)c1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.36
OPRL1 P41146 6/20 0.34
CNR2 P34972 6/20 0.34
BACE1 P56817 1/20 0.33
ALOX15 P16050 1/20 0.31
GNRHR P30968 3/20 0.31
TMEM97 Q5BJF2 2/20 0.31
CYP2C8 P10632 1/20 0.31
CNR1 P21554 1/20 0.31
MAPK3 P27361 1/20 0.31
MAPK14 Q16539 1/20 0.31
DRD1 P21728 1/20 0.31
RAF1 P04049 1/20 0.30

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
SCHEMBL185952 1.00 BDKRB1 (0.36) BDKRB1OPRL1CNR2BACE1ALOX15
SCHEMBL185489 0.94 CNR2 (0.38) BDKRB1CNR2CNR1
SCHEMBL2806178 0.94 CNR2 (0.38) BDKRB1CNR2CNR1
SCHEMBL14865394 0.93 OPRL1 (0.35) BDKRB1OPRL1CNR2MAPK3
SCHEMBL2811476 0.93 BDKRB1 (0.35) BDKRB1OPRL1CNR2GNRHRCNR1
SCHEMBL2811472 0.93 BDKRB1 (0.35) BDKRB1OPRL1CNR2GNRHRCNR1
SCHEMBL185957 0.93 BDKRB1 (0.39) BDKRB1CNR2BACE1ALOX15GNRHR
Hydrochloric Acid SCHEMBL2806804 0.92 BDKRB1 (0.35) BDKRB1OPRL1CNR2
Hydrochloric Acid SCHEMBL2806801 0.92 BDKRB1 (0.35) BDKRB1OPRL1CNR2
SCHEMBL2808176 0.92 BDKRB1 (0.36) BDKRB1CNR2RAF1

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 2 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-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US 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 289/4885OPRL1 334/4885CNR2 882/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885OPRL1 334/4885CNR2 882/4885

“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.