SCHEMBL9020245

SCHEMBL9020245

COc1ccc(CS[C@H]2C[C@@H](C3CCNC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.40
MAPT P10636 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
GAA P10253 1/20 0.40
MAPK1 P28482 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
SLC6A2 P23975 1/20 0.38
SLC6A4 P31645 1/20 0.38
SLC6A3 Q01959 1/20 0.38
KCNJ1 P48048 1/20 0.36
KCNH2 Q12809 1/20 0.36
CCR5 P51681 2/20 0.36
HPGD P15428 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
SCHEMBL9020460 0.86 ALDH1A1 (0.41) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
Hydrochloric Acid SCHEMBL8435924 0.83 GAA (0.38) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
Hydrochloric Acid SCHEMBL8439146 0.83 GAA (0.38) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
Hydrochloric Acid SCHEMBL8435926 0.83 GAA (0.38) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL8095363 0.83 GAA (0.44) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL9020258 0.83 ALDH1A1 (0.42) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL9020099 0.82 GAA (0.39) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL6940950 0.81 GAA (0.44) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL6945003 0.81 GAA (0.44) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL8104804 0.81 GAA (0.44) ALDH1A1MAPTSMN1; SMN2GAAMAPK1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0449191-B1 2-(Substituted pyrrolidinylthio)carbapenem derivatives BANYU PHARMA CO LTD (JP) 1996-07-03 EP disclosed
US-5438054-A Antibacterial agent BANYU PHARMACEUTICAL CO., LTD. (JP) 1995-08-01 US disclosed
US-5374720-A A thienamycins bactericides has nontoxic, side effect reduction against the kidney and central nervous system BANYU PHARMACEUTICAL CO., LTD. (JP) 1994-12-20 US disclosed
WO-1991014687-A1 2-(SUBSTITUTED PYRROLIDINYLTHIO)CARBAPENEM DERIVATIVES BANYU PHARMACEUTICAL CO., LTD. (JP) 1991-10-03 WO disclosed
EP-0449191-A1 2-(Substituted pyrrolidinylthio)carbapenem derivatives Banyu Pharmaceutical Co., Ltd. (JP) 1991-10-02 EP disclosed