SCHEMBL28058016

SCHEMBL28058016

O=[SH](=O)OCCCNCCC12CC3CC(CC(C3)C1)C2

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 7/20 0.44
MEN1 O00255 4/20 0.39
KMT2A Q03164 4/20 0.39
ALDH1A1 P00352 2/20 0.38
MAPT P10636 1/20 0.38
ATM Q13315 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
P2RX7 Q99572 1/20 0.37
GRIN2D O15399 3/20 0.37
GRIN3B O60391 3/20 0.37
GRIN1 Q05586 3/20 0.37
GRIN2A Q12879 3/20 0.37
GRIN2B Q13224 3/20 0.37
GRIN2C Q14957 3/20 0.37
GRIN3A Q8TCU5 3/20 0.37
CHRM2 P08172 1/20 0.36
CHRM1 P11229 1/20 0.36
CHRM3 P20309 1/20 0.36
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34

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
SCHEMBL28058028 0.86 MEN1 (0.47) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL28058013 0.76 EPHX2 (0.41) EPHX2ALDH1A1
Hydrochloric Acid SCHEMBL1677979 0.75 GRIN2D (0.52) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL1678510 0.73 KMT2A (0.53) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL1677869 0.71 MEN1 (0.51) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL27617736 0.70 EPHX2 (0.54) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL27599314 0.70 EPHX2 (0.54) EPHX2MEN1KMT2AALDH1A1MAPT
Hydrochloric Acid SCHEMBL3579381 0.70 ALDH1A1 (0.56) EPHX2MEN1KMT2AALDH1A1MAPT
Hydrochloric Acid SCHEMBL1677813 0.70 EPHX2 (0.50) EPHX2MEN1KMT2AALDH1A1MAPT
SCHEMBL917433 0.70 EPHX2 (0.53) EPHX2MEN1KMT2AGRIN2DGRIN3B

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
CN-101597196-B Improved drug candidate and preparation method thereof JIYAKETA CO., LTD. (CH) 2016-05-04 CN disclosed