SCHEMBL6933976

SCHEMBL6933976

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O

nearest known ligand 0.46

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 20/20 0.46
ITGB1 P05556 4/20 0.45

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
SCHEMBL6934284 0.92 ITGA4 (0.38) ITGA4ITGB1
SCHEMBL7703583 0.91 AGTR2 (0.40) ITGA4ITGB1
SCHEMBL6934152 0.90 ITGA4 (0.41) ITGA4ITGB1
Hydrochloric Acid SCHEMBL6935551 0.90 ITGA4 (0.41) ITGA4ITGB1
SCHEMBL6933289 0.90 PTPN1 (0.43) ITGA4ITGB1
SCHEMBL6933788 0.89 AGTR2 (0.39) ITGA4ITGB1
SCHEMBL6935180 0.88 DPP4 (0.47)
SCHEMBL6932579 0.88 ITGA4 (0.45) ITGA4ITGB1
SCHEMBL6935325 0.88 ITGA4 (0.45) ITGA4ITGB1
Hydrochloric Acid SCHEMBL6934869 0.88 ITGB3 (0.42) ITGA4ITGB1

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