SCHEMBL6931396

SCHEMBL6931396

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)O

nearest known ligand 0.37

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SLC7A5 Q01650 3/20 0.34
PTPN1 P18031 1/20 0.34
OPRM1 P35372 5/20 0.34
OPRD1 P41143 5/20 0.34
OPRK1 P41145 3/20 0.34
ITGB1 P05556 1/20 0.34
ITGA4 P13612 1/20 0.34
ITGB7 P26010 1/20 0.34
ITGB3 P05106 1/20 0.33
ITGA2B P08514 1/20 0.33
PRSS1 P07477 2/20 0.32
TMPRSS15 P98073 2/20 0.32
POLB P06746 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL6933966 0.92 ITGB1 (0.37) SLC7A5PTPN1ITGB1ITGA4ITGB7
SCHEMBL7902836 0.91 ITGA4 (0.35) PTPN1ITGB1ITGA4ITGB7ITGB3
SCHEMBL6934284 0.86 ITGA4 (0.38) OPRM1OPRD1OPRK1ITGB1ITGA4
SCHEMBL6931447 0.85 CTSL (0.40) SLC7A5PTPN1PRSS1TMPRSS15
SCHEMBL7896744 0.85 FNTA (0.34) OPRM1OPRK1
SCHEMBL8200203 0.84 TPH1 (0.38) SLC7A5PTPN1OPRM1OPRD1OPRK1
SCHEMBL7905121 0.84 ITGA4 (0.42) ITGB1ITGA4ITGB7ITGB3ITGA2B
SCHEMBL6934214 0.84 ITGB3 (0.39) SLC7A5PTPN1OPRM1OPRD1OPRK1
SCHEMBL7896620 0.82 DPP4 (0.35) SLC7A5OPRM1OPRD1OPRK1
SCHEMBL6933976 0.80 ITGA4 (0.46) ITGB1ITGA4

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 4 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 claimed
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 claimed
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