SCHEMBL45706

SCHEMBL45706

COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(C(=O)NCc3cccc(Cl)c3)n2)c1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SMPD1 P17405 1/20 0.41
MAPT P10636 4/20 0.41
KDM4E B2RXH2 2/20 0.41
MAPK1 P28482 2/20 0.41
ALDH1A1 P00352 1/20 0.41
LMNA P02545 1/20 0.41
RAB9A P51151 1/20 0.41
KLKB1 P03952 1/20 0.40
HPGD P15428 1/20 0.40
THRB P10828 2/20 0.39
NPC1 O15118 1/20 0.38
KMT2A Q03164 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
GSK3B P49841 2/20 0.38
TSHR P16473 1/20 0.37
POLB P06746 1/20 0.37
ROCK2 O75116 1/20 0.37
ROCK1 Q13464 1/20 0.37

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
SCHEMBL44225 0.90 MAPT (0.50) MAPTKDM4EMAPK1ALDH1A1LMNA
SCHEMBL43952 0.85 SMPD1 (0.36) SMPD1MAPTLMNATHRBGSK3B
SCHEMBL44296 0.84 MARK3 (0.39) MAPTLMNAKMT2ASMN1; SMN2POLB
SCHEMBL44205 0.83 SMPD1 (0.35) SMPD1HPGD
SCHEMBL44632 0.83 LMNA (0.36) SMPD1MAPTLMNATHRBPOLB
SCHEMBL44454 0.83 CHEK2 (0.36) SMPD1MAPTLMNATHRBGSK3B
SCHEMBL44541 0.82 PDE4B (0.41) MAPTMAPK1ALDH1A1RAB9AHPGD
SCHEMBL44473 0.81 GRM5 (0.40) SMPD1MAPTLMNARAB9ATHRB
SCHEMBL44556 0.81 GSK3B (0.43) GSK3BTSHR
SCHEMBL44338 0.81 WDR5 (0.41) MAPTKDM4ELMNARAB9ANPC1

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-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed