SCHEMBL7902836

SCHEMBL7902836

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 14/20 0.35
ITGB1 P05556 14/20 0.35
ITGB3 P05106 2/20 0.34
ITGAV P06756 1/20 0.34
ITGA5 P08648 1/20 0.34
ITGB7 P26010 1/20 0.34
PTPN1 P18031 1/20 0.33
PRSS1 P07477 1/20 0.33
TMPRSS15 P98073 1/20 0.33
ITGA2B P08514 1/20 0.33
TPH1 P17752 1/20 0.33

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 0.91 ITGB1 (0.37) ITGA4ITGB1ITGB3ITGAVITGA5
SCHEMBL6931396 0.91 SLC7A5 (0.34) ITGA4ITGB1ITGB3ITGB7PTPN1
SCHEMBL7908666 0.85 ITGB1 (0.52) ITGA4ITGB1
SCHEMBL6931447 0.84 CTSL (0.40) PTPN1PRSS1TMPRSS15
SCHEMBL8200203 0.84 TPH1 (0.38) PTPN1TPH1
SCHEMBL7908715 0.82 FNTA (0.33)
SCHEMBL7896744 0.81 FNTA (0.34)
SCHEMBL6933976 0.79 ITGA4 (0.46) ITGA4ITGB1
SCHEMBL6932583 0.79 PTPN1 (0.46) ITGB3PTPN1ITGA2BTPH1
SCHEMBL6934284 0.79 ITGA4 (0.38) ITGA4ITGB1ITGB3ITGA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6197794-B1 ANTIINFLAMAMTORY AGENTS; IMMUNOLOGY DISEASES CELLTECH THERAPEUTICS LIMITED (GB) 2001-03-06 US disclosed