SCHEMBL6930976

SCHEMBL6930976

CC(=O)N1CCC(=S)[C@H]1C(=O)O.C[C@](N)(Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BLM P54132 2/20 0.35
RORC P51449 2/20 0.33
PPARG P37231 4/20 0.31
PPARA Q07869 3/20 0.31
MAPT P10636 2/20 0.31
ITGB1 P05556 2/20 0.31
PTK2B Q14289 1/20 0.31
ITGA5 P08648 1/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
USP2 O75604 1/20 0.31
ALDH1A1 P00352 1/20 0.31
EGFR P00533 1/20 0.31
CYP1A2 P05177 1/20 0.31
FYN P06241 1/20 0.31
POLB P06746 1/20 0.31
CYP3A4 P08684 1/20 0.31
GAA P10253 1/20 0.31
HPGD P15428 1/20 0.31
ALOX15 P16050 1/20 0.31

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
SCHEMBL6930981 0.84 ITGB1 (0.39) ITGB1ITGA5ITGA4ITGB7
SCHEMBL6930616 0.83 BLM (0.35) BLMPPARGPPARAMAPTPTK2B
SCHEMBL6931543 0.71 CTSL (0.40) MEN1ALDH1A1KMT2A
SCHEMBL6935590 0.71 ITGA4 (0.48) ITGB1ITGA4
SCHEMBL6933966 0.67 ITGB1 (0.37) ITGB1ITGA5KMT2AITGA4ITGB7
SCHEMBL6935539 0.67 DPP4 (0.47)
SCHEMBL22033171 0.66 BLM (0.63) BLMPPARGPPARAMAPTKDM4E
SCHEMBL22033169 0.66 BLM (0.63) BLMPPARGPPARAMAPTKDM4E
SCHEMBL6934288 0.65 PPARG (0.47) RORCPPARGPPARAGHSR
SCHEMBL22033060 0.61 BLM (0.59) BLMPPARGPPARAMAPTKDM4E

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