SCHEMBL2811659

SCHEMBL2811659

NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CCC(O)C1

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 7/20 0.40
KIT P10721 2/20 0.36
FLT3 P36888 2/20 0.36
TRPV1 Q8NER1 1/20 0.35
DHODH Q02127 1/20 0.35
FLT4 P35916 1/20 0.34
KDR P35968 1/20 0.34
DDX3X O00571 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
CCR3 P51677 1/20 0.34
NAMPT P43490 1/20 0.34
AURKA O14965 1/20 0.34

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
SCHEMBL2782057 0.89 P2RX7 (0.39) P2RX7KITFLT3FLT4KDR
SCHEMBL2811328 0.87 MEN1 (0.40) P2RX7DDX3XAURKA
SCHEMBL2805177 0.84 P2RX7 (0.35) P2RX7TRPV1FLT4DDX3XAURKA
SCHEMBL2806336 0.82 P2RX7 (0.34) P2RX7TRPV1FLT4DDX3XNAMPT
SCHEMBL13128609 0.82 BDKRB1 (0.38) P2RX7DHODHDDX3XAURKA
SCHEMBL2782634 0.80 MEN1 (0.39) P2RX7FLT4KDRDDX3XAURKA
SCHEMBL2805697 0.79 RAB9A (0.41) P2RX7TRPV1MAPT
SCHEMBL2807472 0.79 P2RX7 (0.39) P2RX7AURKA
SCHEMBL13160219 0.78 P2RX7 (0.32) P2RX7KITFLT3
Hydrochloric Acid SCHEMBL2805225 0.78 P2RX7 (0.39) P2RX7AURKA

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 P2RX7 30/4885KIT 989/4885FLT3 632/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885KIT 989/4885FLT3 632/4885

“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.