SCHEMBL6174072

SCHEMBL6174072

COc1cc(C(=O)c2c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ENPP3 O14638 3/20 0.47
ENPP1 P22413 1/20 0.47
ESR1 P03372 14/20 0.47
ESR2 Q92731 14/20 0.47
F2 P00734 2/20 0.45
ALDH1A1 P00352 1/20 0.45
GAA P10253 1/20 0.45
PKM P14618 1/20 0.45
MAPK1 P28482 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45

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
Oxalic Acid SCHEMBL6174305 0.89 F2 (0.52) ESR1ESR2F2ALDH1A1
SCHEMBL6171170 0.89 ESR1 (0.59) ESR1ESR2F2ALDH1A1
SCHEMBL6173290 0.87 ESR1 (0.52) ESR1ESR2F2
SCHEMBL6598702 0.86 ESR1 (0.58) ESR1ESR2F2ALDH1A1
SCHEMBL6597513 0.86 ESR1 (0.59) ESR1ESR2F2
SCHEMBL6592408 0.86 ESR1 (0.65) ESR1ESR2F2ALDH1A1
SCHEMBL6594992 0.86 ESR1 (0.55) ESR1ESR2F2
SCHEMBL6174247 0.85 F2 (0.57) ESR1ESR2F2
SCHEMBL6173218 0.84 ESR1 (0.49) ESR1ESR2F2
SCHEMBL6599474 0.82 ESR1 (0.55) ESR1ESR2F2

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
EP-1027051-B1 ANTITHROMBOTIC AGENTS LILLY CO ELI (US) 2005-01-05 EP disclosed
US-6391901-B1 Thrombin inhibitors ELI LILLY AND COMPANY 2002-05-21 US disclosed