SCHEMBL3323729

SCHEMBL3323729

O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)CC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 17/20 0.59
CASP3 P42574 1/20 0.55
MEN1 O00255 1/20 0.47
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
MAPT P10636 1/20 0.47
PTPN7 P35236 1/20 0.47
OPRM1 P35372 1/20 0.47
OPRK1 P41145 1/20 0.47
HTT P42858 1/20 0.47
DUSP3 P51452 1/20 0.47
KMT2A Q03164 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47

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
SCHEMBL2035889 0.88 CASP1 (0.60) CASP1CASP3
SCHEMBL7893591 0.83 CASP1 (0.66) CASP1CASP3
SCHEMBL3686640 0.80 CASP1 (0.74) CASP1CASP3
SCHEMBL29802628 0.80 CASP1 (0.74) CASP1CASP3
SCHEMBL4280674 0.79 CASP1 (0.67) CASP1
SCHEMBL4280669 0.79 CASP1 (0.67) CASP1
SCHEMBL6281724 0.78 CASP1 (0.59) CASP1CASP3MEN1ALDH1A1LMNA
SCHEMBL6801541 0.78 CASP1 (0.59) CASP1CASP3MEN1ALDH1A1LMNA
SCHEMBL376886 0.76 CASP1 (0.67) CASP1
SCHEMBL554032 0.76 CASP1 (0.67) CASP1

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
US-20100048693-A1 Treatment of COPD THE REGENTS OF THE UNIVERSITY OF COLORADO, A BODY CORPORATE (US) 2010-02-25 US disclosed
WO-2008088617-A1 TREATMENT OF COPD REGENTS OF THE UNIVERSITY OF COLORADO (US) 2008-07-24 WO disclosed