SCHEMBL6869326

SCHEMBL6869326

CCC(=O)NOC[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O

nearest known ligand 0.76

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 7/20 0.76
ADORA2B P29275 3/20 0.76
KDM4E B2RXH2 3/20 0.69
ADORA3 P0DMS8 3/20 0.69
ADORA1 P30542 3/20 0.69
ALOX15 P16050 2/20 0.69
HSD17B10 Q99714 2/20 0.69
KMT2A Q03164 2/20 0.69
TSHR P16473 1/20 0.69
MEN1 O00255 1/20 0.69
ALDH1A1 P00352 1/20 0.69
CYP2D6 P10635 1/20 0.69
CYP2C19 P33261 1/20 0.69
PMP22 Q01453 1/20 0.68
ATM Q13315 1/20 0.68

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
SCHEMBL25437252 0.93 ADORA2A (0.79) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL6708382 0.91 ADORA2A (0.63) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL6852905 0.91 ADORA2A (0.62) ADORA2AADORA2BADORA3ADORA1ALOX15
SCHEMBL9762945 0.87 ADORA2A (1.00) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL10588368 0.87 ADORA2A (1.00) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL5490949 0.86 ADORA2A (0.73) ADORA2AADORA2BKDM4EADORA3ADORA1
Hydrochloric Acid SCHEMBL9762842 0.86 ADORA2A (0.98) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL22533842 0.85 ADORA2A (0.72) ADORA2AADORA2BKDM4EADORA3ADORA1
Hydrochloric Acid SCHEMBL23859924 0.85 ADORA2A (0.71) ADORA2AADORA2BKDM4EADORA3ADORA1
SCHEMBL12102216 0.83 ADORA2A (0.82) ADORA2AADORA2BKDM4EADORA3ADORA1

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
US-6825174-B2 MIXTURE OF SURFACTANT AND NUCLEIC ACIDS EAST CAROLINA UNIVERSITY 2004-11-30 US disclosed