SCHEMBL31409453

SCHEMBL31409453

COCCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccccn3)c2C#N)cc1

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 18/20 0.62
ALDH1A1 P00352 2/20 0.60
PKM P14618 1/20 0.60
SMN1; SMN2 Q16637 1/20 0.60
ADORA3 P0DMS8 3/20 0.59
ADORA2A P29274 3/20 0.59
ADORA2B P29275 3/20 0.56
SLC6A3 Q01959 1/20 0.55
KDM4E B2RXH2 1/20 0.55
MEN1 O00255 1/20 0.55
USP2 O75604 1/20 0.55
TP53 P04637 1/20 0.55
MAPT P10636 1/20 0.55
HPGD P15428 1/20 0.55
ALOX15 P16050 1/20 0.55
KMT2A Q03164 1/20 0.55
HSD17B10 Q99714 1/20 0.55
L3MBTL1 Q9Y468 1/20 0.55

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
SCHEMBL4429778 1.00 ADORA1 (0.62) ADORA1ALDH1A1PKMSMN1; SMN2ADORA3
SCHEMBL31370980 0.90 ALDH1A1 (0.59) ADORA1ALDH1A1PKMSMN1; SMN2ADORA3
SCHEMBL13929510 0.90 ALDH1A1 (0.61) ADORA1ALDH1A1PKMSMN1; SMN2ADORA3
SCHEMBL26012324 0.88 ALDH1A1 (0.57) ADORA1ALDH1A1PKMSMN1; SMN2ADORA3
SCHEMBL26013193 0.88 ADORA1 (0.58) ADORA1ALDH1A1SMN1; SMN2ADORA3ADORA2A
SCHEMBL4428648 0.86 ADORA1 (0.85) ADORA1ALDH1A1PKMSMN1; SMN2SLC6A3
SCHEMBL26014395 0.86 ADORA1 (0.55) ADORA1ALDH1A1SMN1; SMN2ADORA3ADORA2A
SCHEMBL26010525 0.85 KDM4E (0.64) ADORA1ALDH1A1SMN1; SMN2ADORA3ADORA2A
SCHEMBL13929771 0.84 ADORA1 (0.62) ADORA1ALDH1A1PKMSMN1; SMN2SLC6A3
SCHEMBL4427010 0.84 ADORA1 (0.74) ADORA1ALDH1A1ADORA3ADORA2AADORA2B

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-2025038783-A1 ADENOSINE LIGANDS FOR THE TREATMENT OF NEUROLOGICAL DISORDERS OR CHRONIC HEART FAILURE LUCY THERAPEUTICS, INC. (US) 2025-02-20 WO disclosed