SCHEMBL21661607

SCHEMBL21661607

C[C@@H]1CN(c2cnc(C#N)c3ncccc23)C[C@H](C=O)O1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.36
GAA P10253 2/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TLR8 Q9NR97 3/20 0.36
TDP1 Q9NUW8 2/20 0.36
TSHR P16473 1/20 0.36
ELANE P08246 4/20 0.34
KDM4E B2RXH2 3/20 0.34
GRM1 Q13255 2/20 0.34
HPGD P15428 2/20 0.34
HSD17B10 Q99714 2/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
GLA P06280 1/20 0.34
MAPT P10636 1/20 0.34
HIF1A Q16665 1/20 0.34
TLR9 Q9NR96 3/20 0.33
TLR7 Q9NYK1 3/20 0.33
MAPK1 P28482 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL24404814 0.84 TLR8 (0.52) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL16633643 0.84 TLR8 (0.52) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL19829021 0.84 TLR8 (0.52) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21645234 0.84 ELANE (0.38) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21661048 0.83 TSHR (0.38) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21645078 0.83 TSHR (0.38) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21645087 0.82 TDP1 (0.37) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21645148 0.82 TLR8 (0.37) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21660981 0.81 TLR8 (0.39) ALDH1A1GAASMN1; SMN2TLR8TDP1
SCHEMBL21661197 0.78 TLR8 (0.39) ALDH1A1GAASMN1; SMN2TLR8TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020025517-A1 TLR7/8 ANTAGONISTS AND USES THEREOF MERCK PATENT GMBH (DE) 2020-02-06 WO disclosed