SCHEMBL336685

SCHEMBL336685

CC(C)CC(=O)c1c(C(C)C)n(Cc2ccccc2)c2ccc(O)cc12

nearest known ligand 0.61

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 9/20 0.61
MAPT P10636 3/20 0.56
PKM P14618 3/20 0.56
GAA P10253 2/20 0.56
ALDH1A1 P00352 1/20 0.56
KDM4E B2RXH2 2/20 0.54
LMNA P02545 1/20 0.54
MEN1 O00255 1/20 0.53
KMT2A Q03164 1/20 0.53
PLA2G2A P14555 6/20 0.49
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL337924 0.90 S1PR3 (0.62) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL337867 0.89 S1PR3 (0.61) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL291421 0.88 S1PR3 (0.65) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL337715 0.88 S1PR3 (0.60) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL336878 0.87 S1PR3 (0.64) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL337035 0.86 S1PR3 (0.63) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL336671 0.85 MAPT (0.73) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL337897 0.82 MAPT (0.76) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL2003321 0.82 S1PR3 (0.60) S1PR3MAPTPKMGAAALDH1A1
SCHEMBL2004606 0.81 S1PR3 (0.57) S1PR3MAPTPKMGAAALDH1A1

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8097644-B2 Indole compounds having sphingosine-1-phosphate (S1P) receptor antagonist ALLERGAN, INC. (US) 2012-01-17 US claimed
EP-2262497-A2 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION Allergan, Inc. (US) 2010-12-22 EP claimed
WO-2009117335-A2 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION ALLERGAN, INC. (US) 2009-09-24 WO claimed
US-20070232682-A1 Indole Compounds having sphingosine-1-phosphate (S1P) receptor antagonist ALLERGAN, INC. (US) 2007-10-04 US claimed
WO-2007112322-A2 INDOLE COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2007-10-04 WO claimed
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-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-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
WO-2009117335-A2 S1P3 RECEPTOR INHIBITORS FOR TREATING INFLAMMATION ALLERGAN, INC. (US) 2009-09-24 WO disclosed
WO-2008141013-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN ALLERGAN, INC. (US) 2008-11-20 WO disclosed
WO-2008141013-A1 S1P3 RECEPTOR INHIBITORS FOR TREATING PAIN ALLERGAN, INC. (US) 2008-11-20 WO disclosed
US-20070232682-A1 Indole Compounds having sphingosine-1-phosphate (S1P) receptor antagonist ALLERGAN, INC. (US) 2007-10-04 US disclosed
US-20070232682-A1 Indole Compounds having sphingosine-1-phosphate (S1P) receptor antagonist ALLERGAN, INC. (US) 2007-10-04 US disclosed
US-20070232682-A1 Indole Compounds having sphingosine-1-phosphate (S1P) receptor antagonist ALLERGAN, INC. (US) 2007-10-04 US disclosed
WO-2007112322-A2 INDOLE COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2007-10-04 WO disclosed
WO-2007112322-A2 INDOLE COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR AGONIST AND/OR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2007-10-04 WO 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 (3 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 1/4885MAPT 3312/4885PKM 2472/4885
US-20070232682-A1 Indole Compounds having sphingosine-1-phosphate (S1P) receptor antagonist S1PR1, S1PR2, S1PR3 S1PR3 3/4885MAPT 4413/4885PKM 3273/4885
US-20120071448-A1 S1P3 Receptor Inhibitors for Treating Conditions of the Eye S1PR3, S1PR1, S1PR2 S1PR3 1/4885MAPT 3541/4885PKM 3129/4885

“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.