SCHEMBL803571

SCHEMBL803571

CCc1ccc(-c2ccc(COCCCP(=O)(O)O)nc2-c2ccccc2)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 9/20 1.00
PTGDR2 Q9Y5Y4 2/20 0.37
PDE10A Q9Y233 2/20 0.36
NPC1 O15118 2/20 0.33
MAPT P10636 2/20 0.33
RAB9A P51151 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
TLR7 Q9NYK1 1/20 0.33
GPR84 Q9NQS5 1/20 0.33
LMNA P02545 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
SCHEMBL802972 0.92 S1PR3 (0.85) S1PR3PDE10A
SCHEMBL803396 0.89 S1PR3 (1.00) S1PR3PDE10AGPR84
SCHEMBL2836970 0.88 S1PR3 (0.78) S1PR3PDE10A
SCHEMBL2836971 0.87 S1PR3 (0.76) S1PR3PTGDR2PDE10ANPC1MAPT
SCHEMBL3997882 0.84 S1PR3 (0.72) S1PR3PTGDR2
SCHEMBL802991 0.82 S1PR3 (0.86) S1PR3PDE10AGPR84
SCHEMBL291259 0.81 S1PR3 (1.00) S1PR3
SCHEMBL805645 0.80 S1PR3 (0.94) S1PR3
SCHEMBL2834796 0.80 S1PR3 (0.67) S1PR3
SCHEMBL805685 0.80 S1PR3 (1.00) S1PR3PTGDR2NPC1MAPTRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140011771-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN ALLERGAN, INC. (US) 2014-01-09 US disclosed
US-20140011771-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN ALLERGAN, INC. (US) 2014-01-09 US disclosed
US-8563594-B2 S1P3 receptor inhibitors for treating pain ALLERGAN, INC. (US) 2013-10-22 US disclosed
US-8563594-B2 S1P3 receptor inhibitors for treating pain ALLERGAN, INC. (US) 2013-10-22 US disclosed
US-20120071448-A1 S1P3 Receptor Inhibitors for Treating Conditions of the Eye ALLERGAN, INC. (US) 2012-03-22 US disclosed
US-20120071448-A1 S1P3 Receptor Inhibitors for Treating Conditions of the Eye ALLERGAN, INC. (US) 2012-03-22 US disclosed
US-20110009453-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION DONELLO JOHN E 2011-01-13 US disclosed
US-20110009453-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION DONELLO JOHN E 2011-01-13 US disclosed
WO-2010129553-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING CONDITIONS OF THE EYE ALLERGAN, INC. (US) 2010-11-11 WO disclosed
US-20100249069-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN DONELLO JOHN E 2010-09-30 US disclosed
US-20100249069-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN DONELLO JOHN E 2010-09-30 US disclosed
US-7728014-B2 Heteroaromatic compounds having sphingosine-1-phosphate (S1P) receptor agonist biological activity ALLERGAN, INC. 2010-06-01 US disclosed
WO-2009117335-A2 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION ALLERGAN, INC. (US) 2009-09-24 WO disclosed
EP-2066633-A1 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY Allergan, Inc. (US) 2009-06-10 EP disclosed
EP-2064183-A2 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST BIOLOGICAL ACTIVITY Allergan, Inc. (US) 2009-06-03 EP disclosed
WO-2008141013-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN ALLERGAN, INC. (US) 2008-11-20 WO disclosed
WO-2008030838-A2 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2008-03-13 WO disclosed
WO-2008030843-A1 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2008-03-13 WO disclosed
WO-2008030843-A1 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2008-03-13 WO disclosed
US-20080064872-A1 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. 2008-03-13 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140011771-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN S1PR3, LPAR3, S1PR2 S1PR3 1/4885PTGDR2 198/4885PDE10A 581/4885
US-20110009453-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION S1PR3, S1PR1, S1PR2 S1PR3 1/4885PTGDR2 295/4885PDE10A 2204/4885
US-20080064872-A1 HETEROAROMATIC COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST BIOLOGICAL ACTIVITY S1PR4, S1PR3, S1PR1 S1PR3 2/4885PTGDR2 1206/4885PDE10A 1343/4885
US-20120071448-A1 S1P3 Receptor Inhibitors for Treating Conditions of the Eye S1PR3, S1PR1, S1PR2 S1PR3 1/4885PTGDR2 186/4885PDE10A 1000/4885
US-20100249069-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN S1PR3, LPAR3, S1PR2 S1PR3 1/4885PTGDR2 198/4885PDE10A 581/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.