SCHEMBL8694643

SCHEMBL8694643

CC(=O)S[C@@H]1C[C@@H](CSCCC(=O)NCN)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
DPP8 Q6V1X1 1/20 0.34
DPP9 Q86TI2 1/20 0.34
ALDH1A1 P00352 5/20 0.34
MAPK1 P28482 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
MAPT P10636 2/20 0.34
ATM Q13315 1/20 0.34
HPGD P15428 1/20 0.34
TDP1 Q9NUW8 1/20 0.33
HTT P42858 1/20 0.33
GAA P10253 1/20 0.33
OPRK1 P41145 1/20 0.32

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
SCHEMBL8690161 0.93 ALDH1A1 (0.34) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8690375 0.93 HTT (0.35) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8690811 0.93 ALDH1A1 (0.36) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8690535 0.93 ALDH1A1 (0.36) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8691179 0.91 ALDH1A1 (0.35) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8692912 0.91 DPP4 (0.34) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8695315 0.85 ALDH1A1 (0.31) DPP8DPP9ALDH1A1MAPK1L3MBTL1
SCHEMBL8922841 0.85 ATM (0.36) ALDH1A1L3MBTL1MAPTATMHPGD
SCHEMBL8690179 0.85 ATM (0.36) ALDH1A1L3MBTL1MAPTATMHPGD
SCHEMBL8690156 0.85 ALDH1A1 (0.35) ALDH1A1MAPTATMHPGDTDP1

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-5756765-A BACTERICIDES AND ANTIBIOTICS CHONG KUN DANG CORP. (KR) 1998-05-26 US disclosed
WO-1994014811-A1 2-(2-SUBSTITUTED PYRROLIDIN-4-YL)THIO-CARBAPENEM DERIVATIVES CHONG KUN DANG CORP. (KR) 1994-07-07 WO disclosed