SCHEMBL2806178

SCHEMBL2806178

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

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 12/20 0.38
BDKRB1 P46663 2/20 0.35
CYP1A2 P05177 2/20 0.33
CYP2C19 P33261 2/20 0.33
CYP2D6 P10635 1/20 0.33
RAB9A P51151 1/20 0.33
CNR1 P21554 3/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
DDR1 Q08345 1/20 0.32
TP53 P04637 1/20 0.32
KDM4E B2RXH2 1/20 0.32
P2RX7 Q99572 1/20 0.31

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
SCHEMBL185489 1.00 CNR2 (0.38) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL185952 0.94 BDKRB1 (0.36) CNR2BDKRB1CNR1
SCHEMBL2807036 0.94 BDKRB1 (0.36) CNR2BDKRB1CNR1
SCHEMBL2809396 0.94 BDKRB1 (0.37) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL185648 0.94 BDKRB1 (0.37) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL2808203 0.93 CNR2 (0.38) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL185700 0.93 CNR2 (0.38) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL2808176 0.92 BDKRB1 (0.36) CNR2BDKRB1P2RX7
SCHEMBL2811468 0.92 CNR2 (0.37) CNR2BDKRB1CYP1A2CYP2C19CYP2D6
SCHEMBL185858 0.92 CNR2 (0.37) CNR2BDKRB1CYP1A2CYP2C19CYP2D6

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 CNR2 882/4885BDKRB1 289/4885CYP1A2 892/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR2 882/4885BDKRB1 289/4885CYP1A2 892/4885

“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.