SCHEMBL6944300

SCHEMBL6944300

COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CCN(C(=O)CSC[C@@H](NC(=O)OCc4ccc([N+](=O)[O-])cc4)C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 1/20 0.39
ALDH1A1 P00352 4/20 0.38
MAPT P10636 3/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
PPARG P37231 2/20 0.37
PPARA Q07869 2/20 0.37
P2RX7 Q99572 1/20 0.36
HTRA1 Q92743 1/20 0.35
GAA P10253 1/20 0.34
CTSL P07711 3/20 0.34
MAPK1 P28482 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34

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
SCHEMBL6944304 1.00 CACNA1B (0.39) CACNA1BALDH1A1MAPTSMN1; SMN2PPARG
SCHEMBL6940996 0.86 HDAC1 (0.38) PPARGPPARAP2RX7CTSLHDAC1
SCHEMBL6940993 0.86 HDAC1 (0.38) PPARGPPARAP2RX7CTSLHDAC1
SCHEMBL8988380 0.85 CTSL (0.39) ALDH1A1PPARGPPARAP2RX7CTSL
SCHEMBL6944179 0.85 ALDH1A1 (0.47) CACNA1BALDH1A1MAPTSMN1; SMN2PPARG
SCHEMBL6944182 0.85 ALDH1A1 (0.47) CACNA1BALDH1A1MAPTSMN1; SMN2PPARG
SCHEMBL8436497 0.84 GAA (0.39) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL9127639 0.83 KCNJ1 (0.41) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
Hydrochloric Acid SCHEMBL8435888 0.82 ALDH1A1 (0.41) ALDH1A1MAPTSMN1; SMN2GAAMAPK1
SCHEMBL8578872 0.81 SMN1; SMN2 (0.41) ALDH1A1MAPTSMN1; SMN2HTRA1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0641795-B9 CARBAPENEM DERIVATIVE DAIICHI SEIYAKU CO (JP) 2003-01-29 EP disclosed
EP-0641795-B1 CARBAPENEM DERIVATIVE DAIICHI SEIYAKU CO (JP) 2002-09-25 EP disclosed
EP-0641795-A1 CARBAPENEM DERIVATIVE DAIICHI PHARMACEUTICAL CO., LTD. (JP) 1995-03-08 EP disclosed