SCHEMBL7983539

SCHEMBL7983539

Clc1nc2cc(OCCN3CCOCC3)c(Br)cc2n2cncc12

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
LCK P06239 5/20 0.53
TSHR P16473 1/20 0.42
ALDH1A1 P00352 2/20 0.41
MAPT P10636 1/20 0.41
HTT P42858 1/20 0.41
MKNK1 Q9BUB5 1/20 0.40
POLB P06746 2/20 0.40
HSP90AA1 P07900 1/20 0.39
HSP90AB1 P08238 1/20 0.39
KDM4E B2RXH2 2/20 0.38
HTR2A P28223 1/20 0.38
HTR2C P28335 1/20 0.38
SRC P12931 1/20 0.37
IKBKE Q14164 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
SCHEMBL7970069 0.77 POLB (0.41) LCKTSHRALDH1A1MAPTHTT
SCHEMBL7984386 0.74 LCK (0.47) LCK
SCHEMBL7983392 0.74 LCK (0.52) LCKALDH1A1MAPTHTTPOLB
SCHEMBL7983711 0.72 LCK (0.94) LCKSRC
SCHEMBL21642597 0.70 KDR (0.56) LCKTSHRPOLBHTR2CSRC
SCHEMBL17310080 0.70 ALDH1A1 (0.55) TSHRALDH1A1MAPTHTTPOLB
SCHEMBL7980325 0.70 LCK (1.00) LCK
SCHEMBL7970375 0.70 LCK (0.89) LCKSRC
SCHEMBL7987001 0.70 LCK (1.00) LCK
SCHEMBL7979668 0.69 LCK (0.75) LCKSRC

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-6235740-B1 AUTOIMMUNE DISEASES; ANTIPROLIFERATION AGENTS BRISTOL-MYERS SQUIBB CO. 2001-05-22 US disclosed