SCHEMBL20280976

SCHEMBL20280976

O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN(CCN(CC(O)CN2CCN(CC(=O)O)CCN(C(=O)O)CCN(CC(=O)O)CC2)C(COCCOCCOCc2ccccc2)COCCOCCOCc2ccccc2)C(COCCOCCOCc2ccccc2)COCCOCCOCc2ccccc2)CCN(CC(=O)O)CC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.42
POLB P06746 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
PRMT5 O14744 2/20 0.39
WDR77 Q9BQA1 2/20 0.39
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
ALDH1A1 P00352 3/20 0.39
GAA P10253 2/20 0.39
KDM4E B2RXH2 2/20 0.39
TP53 P04637 1/20 0.39
TEAD3 Q99594 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
TACR1 P25103 1/20 0.37
HSP90AB1 P08238 1/20 0.37
LMNA P02545 2/20 0.36
RAB9A P51151 2/20 0.36
HTT P42858 2/20 0.36
USP2 O75604 1/20 0.36
MAPK1 P28482 1/20 0.36

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
SCHEMBL21618614 0.95 TSHR (0.46) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL20280886 0.92 TSHR (0.47) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL20281042 0.87 TSHR (0.43) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL20281026 0.87 TSHR (0.43) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL20280975 0.86 ALDH1A1 (0.36) POLBMEN1KMT2AALDH1A1KDM4E
SCHEMBL20281066 0.85 ALDH1A1 (0.42) POLBMEN1KMT2AALDH1A1KDM4E
SCHEMBL21618644 0.81 TSHR (0.46) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL21618604 0.81 TSHR (0.46) TSHRPOLBL3MBTL1PRMT5WDR77
SCHEMBL21618567 0.80 ALDH1A1 (0.35) POLBALDH1A1KDM4EUSP2ALOX15
SCHEMBL20281069 0.79 ALDH1A1 (0.46) TSHRPOLBL3MBTL1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018108780-A1 DIMERIC CONTRAST AGENTS BRACCO IMAGING SPA (IT) 2018-06-21 WO disclosed