SCHEMBL9126554

SCHEMBL9126554

COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCN(C)C(C)C3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.40
ALDH1A1 P00352 5/20 0.39
MAPT P10636 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
KCNJ1 P48048 1/20 0.38
KCNH2 Q12809 1/20 0.38
MAPK1 P28482 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MMP9 P14780 3/20 0.35
MMP1 P03956 2/20 0.35
MMP3 P08254 2/20 0.35
MMP7 P09237 1/20 0.35
MMP13 P45452 1/20 0.35
SLC6A2 P23975 1/20 0.35
SLC6A4 P31645 1/20 0.35
SLC6A3 Q01959 1/20 0.35
ADAM17 P78536 1/20 0.35
ADAM9 Q13443 1/20 0.35

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
SCHEMBL8436267 0.94 ALDH1A1 (0.40) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL9127639 0.91 KCNJ1 (0.41) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL8439023 0.90 ALDH1A1 (0.41) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL9127481 0.88 ALDH1A1 (0.39) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL8436337 0.88 ALDH1A1 (0.36) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL9126666 0.88 ALDH1A1 (0.39) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL8536785 0.88 KCNJ1 (0.44) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
SCHEMBL8435824 0.88 KCNJ1 (0.44) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
Hydrochloric Acid SCHEMBL8435993 0.87 ALDH1A1 (0.38) GAAALDH1A1MAPTSMN1; SMN2KCNJ1
Hydrochloric Acid SCHEMBL8435992 0.87 ALDH1A1 (0.38) GAAALDH1A1MAPTSMN1; SMN2KCNJ1

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-5420119-A Bactericides SANKYO COMPANY, LIMITED (JP) 1995-05-30 US disclosed
US-5310735-A Carbapenem derivatives having antibiotic activity, their preparation and their use SANKYO COMPANY, LIMITED (JP) 1994-05-10 US disclosed