SCHEMBL29013203

SCHEMBL29013203

COc1cc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc1N1CCC(C(=O)O)CC1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NEK2 P51955 3/20 0.43
GRM5 P41594 1/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
PLK1 P53350 1/20 0.40
NEK1 Q96PY6 1/20 0.40
ITGB2 P05107 1/20 0.39
ICAM1 P05362 1/20 0.39
ITGAL P20701 1/20 0.39
SMPD3 Q9NY59 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
GPR84 Q9NQS5 1/20 0.38
DYRK1A Q13627 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
SCHEMBL30479023 0.91 HPGD (0.49) SMN1; SMN2
SCHEMBL25940005 0.91 HPGD (0.49) SMN1; SMN2
SCHEMBL25419096 0.89 GRM5 (0.41) GRM5NPC1RAB9ASMN1; SMN2
SCHEMBL25940006 0.89 ITGB2 (0.38) GRM5ITGB2ICAM1ITGALGPR84
SCHEMBL30479018 0.89 ITGB2 (0.38) GRM5ITGB2ICAM1ITGALGPR84
SCHEMBL29013177 0.88 FFAR4 (0.47) GRM5NPC1RAB9ASMN1; SMN2
SCHEMBL29013164 0.84 ALK (0.43) NEK2NPC1RAB9ASMN1; SMN2GPR84
SCHEMBL25935354 0.84 HPGD (0.50) SMN1; SMN2
SCHEMBL30955748 0.84 TLR9 (0.53) SMPD3
SCHEMBL29013163 0.83 SMN1; SMN2 (0.44) NEK2NPC1RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116261458-B PLK1 degradation inducing compounds 厄普特拉株式会社 2024-05-24 CN disclosed
CN-116261458-A Novel PLK1 degradation inducing compounds 厄普特拉株式会社 2023-06-13 CN disclosed