SCHEMBL21645209

SCHEMBL21645209

C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CN2CCC(F)(F)C2)O1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TLR8 Q9NR97 9/20 0.44
TLR9 Q9NR96 8/20 0.44
TLR7 Q9NYK1 8/20 0.44
ALDH1A1 P00352 1/20 0.37
GAA P10253 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
SSTR2 P30874 1/20 0.35
KDM4E B2RXH2 1/20 0.34
HTT P42858 1/20 0.34
MBOAT4 Q96T53 2/20 0.33
SCN9A Q15858 1/20 0.32
CTSS P25774 1/20 0.32
CACNA1H O95180 1/20 0.32
KMT2A Q03164 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
QPCT Q16769 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
SCHEMBL21660937 0.86 TLR8 (0.44) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL21661162 0.86 TLR8 (0.45) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL21661160 0.84 TLR8 (0.51) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL21661159 0.84 TLR8 (0.51) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL16633660 0.84 TLR9 (0.50) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL16633658 0.84 TLR9 (0.50) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL18980707 0.84 TLR9 (0.49) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL21661163 0.84 TLR9 (0.49) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL23855159 0.83 TLR9 (0.45) TLR8TLR9TLR7ALDH1A1GAA
SCHEMBL21661571 0.83 TLR9 (0.45) TLR8TLR9TLR7ALDH1A1GAA

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210300940-A1 TLR7/8 ANTAGONISTS AND USES THEREOF MERCK PATENT GMBH (DE) 2021-09-30 US disclosed
US-20210300940-A1 TLR7/8 ANTAGONISTS AND USES THEREOF MERCK PATENT GMBH (DE) 2021-09-30 US disclosed
EP-3830080-A1 TLR7/8 ANTAGONISTS AND USES THEREOF Merck Patent GmbH (DE) 2021-06-09 EP disclosed
WO-2020025517-A1 TLR7/8 ANTAGONISTS AND USES THEREOF MERCK PATENT GMBH (DE) 2020-02-06 WO disclosed
WO-2020025517-A1 TLR7/8 ANTAGONISTS AND USES THEREOF MERCK PATENT GMBH (DE) 2020-02-06 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 (1 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-20210300940-A1 TLR7/8 ANTAGONISTS AND USES THEREOF TLR7, TLR8, TLR9 TLR8 2/4885TLR9 3/4885TLR7 1/4885

“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.