SCHEMBL5819790

SCHEMBL5819790

CCCCCCCCCCOc1ccc(CCNC2CCC(C(=O)O)(C(=O)O)C2)cc1Cl.CCCCCCCCCOc1ccc(CCNC2CCC(C(=O)O)(C(=O)O)C2)cc1Cl.CCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)N(C)C)C2)cc1.CCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NCC)C2)cc1

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 4/20 0.37
S1PR3 Q99500 4/20 0.37
S1PR2 O95136 2/20 0.37
LPAR2 Q9HBW0 1/20 0.37
THRA P10827 1/20 0.36
THRB P10828 1/20 0.36
S1PR4 O95977 1/20 0.35
S1PR5 Q9H228 1/20 0.35
CNR2 P34972 8/20 0.34
CNR1 P21554 6/20 0.34
ATM Q13315 1/20 0.33
GLA P06280 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CCR2 P41597 1/20 0.32
SPHK1 Q9NYA1 1/20 0.32
LTB4R Q15722 1/20 0.32
LTB4R2 Q9NPC1 1/20 0.32

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
SCHEMBL5819787 0.91 THRA (0.34) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4433999 0.86 S1PR2 (0.46) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4292093 0.86 S1PR2 (0.46) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL5795188 0.84 S1PR1 (0.43) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4294265 0.83 S1PR2 (0.49) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4287826 0.83 S1PR2 (0.49) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4289431 0.83 S1PR2 (0.49) S1PR1S1PR3S1PR2LPAR2THRA
SCHEMBL4294716 0.81 S1PR1 (0.49) S1PR1S1PR3S1PR2THRATHRB
SCHEMBL4289649 0.80 S1PR1 (0.47) S1PR1S1PR3S1PR2S1PR4S1PR5
SCHEMBL4293664 0.80 S1PR1 (0.47) S1PR1S1PR3S1PR2S1PR4S1PR5

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-2006043149-A9 NOVEL DICARBOXYLIC ACID DERIVATIVES BIOPROJET SOC CIV (FR) 2006-08-10 WO disclosed