SCHEMBL5717833

SCHEMBL5717833

CCCNc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCCNc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCCNc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CCCNc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCCNc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCCNc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
THRA P10827 8/20 0.35
THRB P10828 8/20 0.35
MRGPRX4 Q96LA9 1/20 0.34
ALDH1A1 P00352 2/20 0.34
MEN1 O00255 1/20 0.33
NPY1R P25929 1/20 0.33
NPY2R P49146 1/20 0.33
KMT2A Q03164 1/20 0.33
TRPA1 O75762 1/20 0.33
KDM4E B2RXH2 2/20 0.33
DHODH Q02127 4/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
TDP1 Q9NUW8 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
SCHEMBL5722615 0.90 MEN1 (0.40) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL5717877 0.90 THRA (0.36) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL5718069 0.89 ALDH1A1 (0.38) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL4930968 0.88 ALDH1A1 (0.42) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL4931585 0.88 THRB (0.43) THRATHRBALDH1A1TRPA1DHODH
SCHEMBL4933325 0.88 THRB (0.43) THRATHRBDHODH
SCHEMBL4933128 0.88 TRPA1 (0.41) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL4932487 0.87 MEN1 (0.37) THRATHRBMRGPRX4MEN1KMT2A
SCHEMBL5718012 0.87 THRA (0.38) THRATHRBMRGPRX4ALDH1A1MEN1
SCHEMBL4933736 0.86 ALDH1A1 (0.44) THRATHRBMRGPRX4ALDH1A1MEN1

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-1732533-A1 THYROID RECEPTOR AGONISTS KARO BIO AB (SE) 2006-12-20 EP disclosed
WO-2005092317-A1 THYROID RECEPTOR AGONISTS KARO BIO AB (SE) 2005-10-06 WO disclosed