SCHEMBL8104264

SCHEMBL8104264

O=C(NC1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)[C@@H]1CCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.44
CYP3A4 P08684 1/20 0.44
MAPT P10636 1/20 0.44
CYP2C9 P11712 1/20 0.44
RAB9A P51151 1/20 0.44
CTRB1 P17538 1/20 0.43
KDM4E B2RXH2 1/20 0.42
LMNA P02545 1/20 0.42
CTSK P43235 2/20 0.41
KLK7 P49862 1/20 0.41
PREP P48147 1/20 0.41
KDM1A O60341 1/20 0.41
RCOR1 Q9UKL0 1/20 0.41
NPSR1 Q6W5P4 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
KMT2A Q03164 1/20 0.40
GFER P55789 1/20 0.39
HSD17B10 Q99714 1/20 0.39
CTSB P07858 1/20 0.39

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
SCHEMBL8104711 1.00 TSHR (0.44) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL8102832 0.95 CTRB1 (0.42) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL8102837 0.95 CTRB1 (0.42) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL7455094 0.95 CTRB1 (0.42) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL7455087 0.95 CTRB1 (0.42) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL8095179 0.93 CTSK (0.41) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL8104455 0.90 HSD11B1 (0.37) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL7452570 0.89 KDM4E (0.37) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL7452558 0.89 KDM4E (0.37) TSHRCYP3A4MAPTCYP2C9RAB9A
SCHEMBL8536027 0.89 CTRB1 (0.41) TSHRCYP3A4MAPTCYP2C9RAB9A

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-6090802-A BACTERICIDE SANKYO COMPANY, LIMITED (JP) 2000-07-18 US disclosed
EP-0882728-A1 1-METHYLCARBAPENEM DERIVATIVES SANKYO COMPANY LIMITED (JP) 1998-12-09 EP disclosed