SCHEMBL6930651

SCHEMBL6930651

COc1cc(CC(=O)N2CC(=S)C[C@H]2C(=O)O)cc(OC)c1OC.N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
AGTR2 P50052 8/20 0.43
YAP1 P46937 1/20 0.41
AGTR1 P30556 2/20 0.41
LNPEP Q9UIQ6 1/20 0.40
LTA4H P09960 2/20 0.40
MEN1 O00255 1/20 0.40
HSP90AA1 P07900 1/20 0.40
HSP90AB1 P08238 1/20 0.40
PLA2G2A P14555 1/20 0.40
KMT2A Q03164 1/20 0.40
MMP1 P03956 1/20 0.39
DPP4 P27487 1/20 0.39
FAP Q12884 1/20 0.39
DPP8 Q6V1X1 1/20 0.39
DPP9 Q86TI2 1/20 0.39
DPP7 Q9UHL4 1/20 0.39

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
SCHEMBL8202004 0.90 DPP4 (0.45) YAP1LNPEPLTA4HMEN1HSP90AA1
SCHEMBL6930978 0.84 LTA4H (0.46) AGTR2YAP1LNPEPLTA4HMEN1
SCHEMBL6935180 0.84 DPP4 (0.47) YAP1LNPEPLTA4HDPP4FAP
SCHEMBL7905108 0.83 GPR132 (0.43) YAP1LTA4HMEN1HSP90AA1HSP90AB1
SCHEMBL6935321 0.81 DPP4 (0.45) YAP1LNPEPLTA4HDPP4FAP
SCHEMBL6935894 0.81 YAP1 (0.48) YAP1LNPEPLTA4HDPP4FAP
SCHEMBL6934215 0.79 DPP4 (0.42) YAP1LNPEPLTA4HDPP4FAP
SCHEMBL6933977 0.79 LTA4H (0.48) AGTR2LNPEPLTA4HDPP4FAP
SCHEMBL7908667 0.78 DPP4 (0.44) YAP1LNPEPLTA4HDPP4FAP
SCHEMBL7075757 0.77 LNPEP (0.45) LNPEPLTA4HDPP4FAPDPP8

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
EP-0984981-B1 ANTI-INFLAMMATORY TYROSINE DERIVATIVES CELLTECH THERAPEUTICS LTD (GB) 2003-12-17 EP disclosed
US-6093696-A N-ACETYL-D-THIOPROLINE-(O-2,6-DICHLOROBENZYL)-L-TYROSINE, FOR EXAMPLE; SELECTIVELY INHIBIT THE ALPHA 4 SUBGROUP OF INTEGRINS FROM BINDING TO THEIR LIGANDS; USE IN PROPHYLAXIS OR TREATMENT OF IMMUNE OR INFLAMMATORY DISEASES CELLTECH THERAPEUTICS, LIMITED (GB) 2000-07-25 US disclosed