SCHEMBL12509984

SCHEMBL12509984

CCN(Cc1ccc(C(SC)SCc2ccc(C(SCc3ccc(C(SCc4ccc(C(Sc5ccc(Br)cc5)Sc5ccc(Br)cc5)cc4)SCc4ccc(C(Sc5ccc(Br)cc5)Sc5ccc(Br)cc5)cc4)cc3)SCc3ccc(C(SCc4ccc(C(Sc5ccc(Br)cc5)Sc5ccc(Br)cc5)cc4)SCc4ccc(C(Sc5ccc(Br)cc5)Sc5ccc(Br)cc5)cc4)cc3)cc2)cc1)c1ccc([N+](=O)[O-])c2nonc12

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ IDO1 P14902 5/20 0.36
▸ TDO2 P48775 2/20 0.36
▸ GSTP1 P09211 10/20 0.35
▸ GSTM2 P28161 10/20 0.35
▸ KCNH2 Q12809 1/20 0.34
▸ SLC5A2 P31639 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.31
▸ MAPT P10636 1/20 0.31
▸ MAPK1 P28482 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL12427043 0.97 MEN1 (0.39) MEN1KMT2AIDO1TDO2GSTP1
SCHEMBL12427044 0.75 MEN1 (0.47) MEN1KMT2AIDO1TDO2GSTP1
SCHEMBL1076589 0.69 MEN1 (0.60) MEN1KMT2AIDO1GSTP1GSTM2
SCHEMBL12426955 0.66 NPC1 (0.40) MEN1KMT2AIDO1
SCHEMBL12426929 0.66 TDP1 (0.43) MEN1KMT2AALDH1A1MAPT
SCHEMBL12426934 0.66 TDP1 (0.43) MEN1KMT2AALDH1A1MAPT
SCHEMBL3505281 0.64 MEN1 (0.59) MEN1KMT2AIDO1GSTP1GSTM2
SCHEMBL12509983 0.64 EPHX1 (0.40) MEN1KMT2AIDO1ALDH1A1MAPT
SCHEMBL25343517 0.62 IDO1 (0.49) MEN1KMT2AIDO1TDO2GSTP1
SCHEMBL12426928 0.62 EPHX1 (0.37) MEN1KMT2AIDO1

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
US-7977491-B2 reacting with ketone compound in presence of solvent FUJIFILM CORPORATION (JP) 2011-07-12 — — US disclosed
Send feedback