SCHEMBL21716613

SCHEMBL21716613

C=CNC(=O)OCCC(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.45
CHRNB2 P17787 5/20 0.41
CHRNA4 P43681 5/20 0.41
CHRNB4 P30926 4/20 0.39
CHRNA3 P32297 4/20 0.39
TSHR P16473 1/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA9 Q16790 1/20 0.38
PKM P14618 2/20 0.37
MAPK1 P28482 1/20 0.37
HSD17B10 Q99714 1/20 0.37
CYP19A1 P11511 1/20 0.36
LMNA P02545 1/20 0.36
ALDH1A1 P00352 2/20 0.35
KDM4E B2RXH2 1/20 0.35
GAA P10253 1/20 0.35
KMT2A Q03164 1/20 0.35
EPHX2 P34913 1/20 0.33

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
SCHEMBL11122001 0.81 TSHR (0.41) CHRNB2CHRNA4TSHRMAPK1HSD17B10
SCHEMBL3686781 0.78
SCHEMBL21570869 0.77 TSHR (0.48) TSHRALDH1A1
SCHEMBL12975855 0.76 TSHR (0.37) CHRNB2CHRNA4TSHRCA12CA1
SCHEMBL27803239 0.76 KDM4E (0.40) TSHRMAPK1ALDH1A1KDM4E
SCHEMBL20718324 0.75 CHRNB2 (0.66) CHRNB2CHRNA4CHRNB4CHRNA3CA12
SCHEMBL2056762 0.75 TSHR (0.52) TSHRALDH1A1
SCHEMBL2116165 0.75
SCHEMBL2056773 0.75 TSHR (0.52) TSHRHSD17B10ALDH1A1
SCHEMBL5924841 0.74 HPGD (0.57) TSHRMAPK1ALDH1A1KDM4E

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-10668676-B2 Ophthalmic devices BAUSCH & LOMB INCORPORATED (US) 2020-06-02 US disclosed
US-20200047437-A1 OPHTHALMIC DEVICES MEDICIS PHARMACEUTICAL CORPORATION 2020-02-13 US disclosed