SCHEMBL29574134

SCHEMBL29574134

COc1ccccc1-c1cc(CCC#N)ncc1C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ DHODH Q02127 1/20 0.42
▸ GPR35 Q9HC97 3/20 0.41
▸ PTGES O14684 1/20 0.40
▸ BRS3 P32247 1/20 0.40
▸ POLQ O75417 1/20 0.39
▸ XDH P47989 1/20 0.39
▸ PPARD Q03181 1/20 0.39
▸ KDM4E B2RXH2 1/20 0.39
▸ ASPH Q12797 1/20 0.39
▸ KDM8 Q8N371 1/20 0.39
▸ MCL1 Q07820 2/20 0.39
▸ BAD Q92934 2/20 0.39
▸ AKR1C3 P42330 1/20 0.38
▸ AKR1C2 P52895 1/20 0.38
▸ TSHR P16473 1/20 0.38

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
SCHEMBL22717931 1.00 DHODH (0.42) DHODHGPR35PTGESBRS3POLQ
SCHEMBL22717370 0.87 NMT1 (0.46) —
SCHEMBL29574997 0.83 DHODH (0.47) DHODHGPR35BRS3POLQPPARD
SCHEMBL22717287 0.83 DHODH (0.47) DHODHGPR35BRS3POLQPPARD
SCHEMBL22717565 0.80 DHODH (0.42) DHODHGPR35BRS3XDHPPARD
SCHEMBL29575407 0.80 DHODH (0.42) DHODHGPR35BRS3XDHPPARD
SCHEMBL30282681 0.80 GPR35 (0.46) DHODHGPR35POLQXDHPPARD
SCHEMBL22717406 0.80 GPR35 (0.46) DHODHGPR35POLQXDHPPARD
SCHEMBL29573949 0.80 GPR35 (0.46) DHODHGPR35POLQXDHPPARD
SCHEMBL22717468 0.76 GPR35 (0.49) DHODHGPR35BRS3POLQKDM4E

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
EP-3976608-A1 THIADIAZOLYL DERIVATIVES AS DNA POLYMERASE THETA INHIBITORS Ideaya Biosciences, Inc. (US) 2022-04-06 — — EP disclosed
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