SCHEMBL6933972

SCHEMBL6933972

CC(=O)N1CC(=S)C[C@H]1C(=O)O.N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(=O)O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOB P27338 4/20 0.46
MAOA P21397 1/20 0.46
MMP13 P45452 3/20 0.43
ADAM17 P78536 3/20 0.43
MMP1 P03956 2/20 0.43
PTPN1 P18031 2/20 0.42
ADAMTS4 O75173 2/20 0.42
PLG P00747 1/20 0.42
PRSS1 P07477 1/20 0.42
PRSS2 P07478 1/20 0.42
PRSS3 P35030 1/20 0.42
ITGA4 P13612 1/20 0.39
FFAR1 O14842 1/20 0.38
FFAR4 Q5NUL3 1/20 0.38
DPP4 P27487 1/20 0.38
FAP Q12884 1/20 0.38
DPP8 Q6V1X1 1/20 0.38
DPP9 Q86TI2 1/20 0.38
DPP7 Q9UHL4 1/20 0.38
TACR1 P25103 1/20 0.37

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
SCHEMBL6935180 0.87 DPP4 (0.47) DPP4FAPDPP8DPP9DPP7
SCHEMBL6933289 0.83 PTPN1 (0.43) PTPN1ITGA4FFAR1DPP4FAP
SCHEMBL6933976 0.81 ITGA4 (0.46) ITGA4
SCHEMBL7906161 0.81 GRB2 (0.47) PTPN1DPP4FAPDPP8DPP9
Phenylalanine SCHEMBL7906184 0.81 SLC7A5 (0.52) DPP4FAPDPP8DPP9DPP7
SCHEMBL6934218 0.81 PTPN1 (0.43) PTPN1DPP4FAPDPP8DPP9
SCHEMBL6934214 0.80 ITGB3 (0.39) MAOBPTPN1FFAR1DPP4FAP
SCHEMBL6935894 0.80 YAP1 (0.48) DPP4FAPDPP8DPP9DPP7
SCHEMBL6934882 0.80 PTPN1 (0.38) ADAM17PTPN1DPP4FAPDPP8
SCHEMBL6932583 0.80 PTPN1 (0.46) PTPN1DPP4FAPDPP8DPP9

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