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Sugi Predict / Compounds / SCHEMBL4437280

SCHEMBL4437280

SCHEMBL4437280

CCC(=O)Nc1ccc(COc2ccc(Br)c(Cl)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(F)c(C(F)(F)F)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(F)c(Cl)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(OC(F)(F)F)c(Br)c2)cc1C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ MRGPRX4 Q96LA9 8/20 0.39
▸ SCN9A Q15858 3/20 0.36
▸ PTGDR2 Q9Y5Y4 3/20 0.36
▸ THRA P10827 1/20 0.36
▸ THRB P10828 1/20 0.36
▸ PTGER1 P34995 1/20 0.35
▸ KDM4A O75164 1/20 0.34
▸ KDM5A P29375 1/20 0.34
▸ FFAR1 O14842 2/20 0.33
▸ S1PR1 P21453 1/20 0.33

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
SCHEMBL4441862 0.91 MRGPRX4 (0.39) MRGPRX4
SCHEMBL1823645 0.84 KDM4E (0.42) MRGPRX4THRATHRB
SCHEMBL1826571 0.82 MRGPRX4 (0.46) MRGPRX4SCN9APTGDR2S1PR1
SCHEMBL1825703 0.82 FFAR1 (0.46) MRGPRX4FFAR1
SCHEMBL1827003 0.81 PTGDR2 (0.47) MRGPRX4SCN9APTGDR2KDM4AKDM5A
SCHEMBL4445773 0.80 THRA (0.40) MRGPRX4SCN9APTGDR2THRATHRB
SCHEMBL1825523 0.80 TSHR (0.49) MRGPRX4THRATHRBFFAR1
SCHEMBL1825789 0.80 THRA (0.49) MRGPRX4THRATHRBFFAR1
SCHEMBL1825345 0.79 KDM4E (0.44) MRGPRX4THRATHRBFFAR1
SCHEMBL1824750 0.79 PTGDR2 (0.48) MRGPRX4SCN9APTGDR2S1PR1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2118051-A1 NEW COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF Chelsea Therapeutics, Inc. (US) 2009-11-18 — — EP claimed
WO-2008097180-A1 NEW COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF CHELSEA THERAPEUTICS, INC. (US) 2008-08-14 — — WO claimed