SCHEMBL31099233

SCHEMBL31099233

COc1cc(C(=O)N[C@@H](C)C(=O)O)cc(OC)c1OC

nearest known ligand 0.66

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.66
ALDH1A1 P00352 5/20 0.58
ALOX12 P18054 1/20 0.58
KMT2A Q03164 3/20 0.54
MEN1 O00255 2/20 0.54
LMNA P02545 2/20 0.50
POLB P06746 2/20 0.49
L3MBTL1 Q9Y468 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
ABCB1 P08183 1/20 0.49
HPGD P15428 1/20 0.49

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
SCHEMBL13753811 0.86 ALDH1A1 (0.74) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL11740426 0.84 MAPK1 (0.62) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL28587970 0.84 MAPK1 (0.62) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL11877765 0.81 GRN (0.62) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL6137929 0.80 HTT (0.59) KMT2AMEN1
SCHEMBL27601811 0.80 MAPK1 (0.61) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL27601810 0.80 MAPK1 (0.61) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL6137933 0.80 HTT (0.59) KMT2AMEN1
SCHEMBL11874569 0.80 MAPK1 (0.68) MAPK1ALDH1A1ALOX12KMT2AMEN1
SCHEMBL11874584 0.80 MAPK1 (0.68) MAPK1ALDH1A1ALOX12KMT2AMEN1

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-118598771-A Oral small molecule P-selectin inhibitor, and preparation method and application thereof 首都医科大学 2024-09-06 CN claimed
CN-118598771-A Oral small molecule P-selectin inhibitor, and preparation method and application thereof 首都医科大学 2024-09-06 CN disclosed