SCHEMBL8659593

SCHEMBL8659593

CCOC(=O)c1cc(C)c[n+]([O-])c1C(=O)OCC

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.46
KDM4E B2RXH2 5/20 0.43
LMNA P02545 3/20 0.43
L3MBTL1 Q9Y468 2/20 0.43
CA12 O43570 3/20 0.43
CA1 P00915 3/20 0.43
CA2 P00918 3/20 0.43
CA7 P43166 3/20 0.43
CA9 Q16790 3/20 0.43
CA14 Q9ULX7 3/20 0.43
ALDH1A1 P00352 5/20 0.42
GAA P10253 3/20 0.42
HSD17B10 Q99714 2/20 0.42
HPGD P15428 1/20 0.42
MAPT P10636 2/20 0.41
BAZ2B Q9UIF8 1/20 0.41
BAZ2A Q9UIF9 1/20 0.41
KMT2A Q03164 3/20 0.41
MAPK1 P28482 1/20 0.40
GLA P06280 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
SCHEMBL8547996 0.84 TSHR (0.43) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL11918298 0.81 TSHR (0.41) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL4253497 0.80 MRGPRX4 (0.41) TSHRKDM4EL3MBTL1CA12CA1
SCHEMBL8317808 0.80 SMN1; SMN2 (0.49) LMNAALDH1A1HPGDMAPTNPC1
SCHEMBL6306400 0.73 TSHR (0.59) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL7967954 0.72 CA12 (0.53) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL17362634 0.72 CYP3A4 (0.40) TSHRKDM4EL3MBTL1CA12CA1
SCHEMBL346578 0.71 TSHR (0.67) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL3984097 0.71 BAZ2B (0.46) TSHRKDM4ELMNAL3MBTL1CA12
SCHEMBL10141845 0.70 TSHR (0.42) TSHRKDM4ELMNAL3MBTL1CA12

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-5840904-A Fluoro-pyridine-2,3-dicarboxylic anhydrides which are intermediates for herbicidal pyridine-2,3-dicarboximides BASF AKTIENGESELLSCHAFT (DE) 1998-11-24 US disclosed
US-5679622-A HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 1997-10-21 US disclosed