SCHEMBL7540047

SCHEMBL7540047

N=C(N)NCCC[C@](N)(C(=O)O)C(=O)OCc1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.40
HIF1A Q16665 1/20 0.40
LMNA P02545 1/20 0.40
TGM2 P21980 1/20 0.40
KEAP1 Q14145 2/20 0.39
NFE2L2 Q16236 2/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A3 Q01959 1/20 0.39
KMT2A Q03164 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
SLC1A3 P43003 1/20 0.38
SLC1A1 P43005 1/20 0.38
ALDH1A1 P00352 3/20 0.37
PLAU P00749 1/20 0.37
SIRT2 Q8IXJ6 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
Hydrochloric Acid SCHEMBL9565026 0.99 HTT (0.43) HTTSMN1; SMN2HIF1ALMNATGM2
Bromide SCHEMBL10633645 0.99 HTT (0.43) HTTSMN1; SMN2HIF1ALMNATGM2
SCHEMBL27630879 0.86 HTT (0.45) HTTSMN1; SMN2HIF1ALMNATGM2
SCHEMBL9301763 0.81 CTSL (0.45) TGM2ALDH1A1
SCHEMBL17107854 0.81 HTT (0.40) HTTSMN1; SMN2LMNATGM2KEAP1
SCHEMBL3821244 0.81 HTT (0.40) HTTSMN1; SMN2LMNATGM2KEAP1
SCHEMBL3628582 0.81 HTT (0.40) HTTSMN1; SMN2LMNATGM2KEAP1
SCHEMBL10855143 0.80 SMN1; SMN2 (0.47) SMN1; SMN2HIF1ALMNASLC6A2SLC6A3
SCHEMBL10855149 0.80 SMN1; SMN2 (0.47) SMN1; SMN2HIF1ALMNASLC6A2SLC6A3
SCHEMBL27484782 0.80 SMN1; SMN2 (0.47) SMN1; SMN2HIF1ALMNASLC6A2SLC6A3

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-1204671-A1 FLUOROGENIC COMPOUNDS AND USES THEREFOR 3M Innovative Properties Company (US) 2002-05-15 EP disclosed
WO-2001010881-A1 FLUOROGENIC COMPOUNDS AND USES THEREFOR 3M INNOVATIVE PROPERTIES COMPANY (US) 2001-02-15 WO disclosed
US-4810631-A BLOCKED CATALYST INHIBITOR BECTON, DICKINSON AND COMPANY (US) 1989-03-07 US disclosed
EP-0042291-B1 METHODS AND COMPOSITIONS FOR PREPARATION OF H-ARG-X-Z-Y-TYR-R ORTHO PHARMACEUTICAL CORPORATION (US) 1986-12-10 EP disclosed