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SCHEMBL2188096

SCHEMBL2188096

CCOc1ccc(CCNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)cc1OC.Cc1ccc(F)cc1Cc1sc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)nc1C(N)=O.Cc1cccc(Cc2sc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)nc2C(N)=O)c1C.NC(=O)c1nc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)sc1CCc1c[nH]c2ccccc12.NC(=O)c1nc(CNC(=O)COc2ccc(OC(F)(F)F)cc2)sc1CCc1ccc(Cl)c(Cl)c1

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 9/20 0.33
▸ L3MBTL1 Q9Y468 4/20 0.33
▸ LMNA P02545 4/20 0.32
▸ KMT2A Q03164 3/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ GAA P10253 2/20 0.32
▸ TP53 P04637 2/20 0.32
▸ TRPV1 Q8NER1 2/20 0.32
▸ PTGER1 P34995 1/20 0.31
▸ SNCA P37840 1/20 0.31
▸ POLB P06746 2/20 0.31
▸ CYP1A2 P05177 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ CYP2C9 P11712 1/20 0.31
▸ CYP2C19 P33261 1/20 0.31
▸ NPSR1 Q6W5P4 2/20 0.31
▸ TDP1 Q9NUW8 1/20 0.31
▸ HTT P42858 1/20 0.30

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
SCHEMBL2188093 0.89 TRPV1 (0.37) MAPTL3MBTL1LMNAKMT2AALDH1A1
SCHEMBL4383985 0.72 LMNA (0.47) MAPTLMNAKMT2ATP53PTGER1
SCHEMBL2186614 0.72 TRPV1 (0.40) MAPTKMT2ATP53TRPV1CYP1A2
SCHEMBL2188149 0.71 MAPT (0.37) MAPTL3MBTL1KMT2AGAATP53
SCHEMBL2189359 0.68 CNR1 (0.33) MAPTALDH1A1TP53TRPV1
SCHEMBL4563134 0.68 MAPT (0.35) MAPTL3MBTL1ALDH1A1TP53PTGER1
SCHEMBL2189564 0.67 TRPV1 (0.35) MAPTALDH1A1TP53TRPV1CYP1A2
SCHEMBL2175901 0.67 SCN2A (0.47) MAPTKMT2AGAATRPV1CYP1A2
SCHEMBL5670152 0.67 CYP1A2 (0.50) MAPTL3MBTL1LMNAKMT2AALDH1A1
SCHEMBL2173603 0.67 SGMS1 (0.49) LMNATP53TRPV1

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-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 — — US claimed