SCHEMBL12136702

SCHEMBL12136702

CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cc(OC3CCCC3)ncc2n1Cc1ccccn1

nearest known ligand 0.80

Predicted protein targets (top 1)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 20/20 0.80

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
SCHEMBL805666 0.89 S1PR3 (1.00) S1PR3
SCHEMBL12131411 0.87 S1PR3 (0.80) S1PR3
SCHEMBL12131431 0.87 S1PR3 (0.74) S1PR3
SCHEMBL12131378 0.85 S1PR3 (0.72) S1PR3
SCHEMBL4883350 0.82 S1PR3 (1.00) S1PR3
SCHEMBL12131406 0.82 S1PR3 (0.82) S1PR3
SCHEMBL4886216 0.82 S1PR3 (1.00) S1PR3
SCHEMBL12136710 0.82 S1PR3 (0.80) S1PR3
SCHEMBL12131385 0.81 S1PR3 (0.77) S1PR3
SCHEMBL4886209 0.81 S1PR3 (1.00) S1PR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2303878-B1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN INC (US) 2013-06-12 EP disclosed
US-8263767-B2 AZA-indoles and related compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2012-09-11 US disclosed
US-8263767-B2 AZA-indoles and related compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2012-09-11 US disclosed
US-20110282057-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2011-11-17 US disclosed
US-20110282057-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2011-11-17 US disclosed
US-8012992-B2 Aza-indoles and related compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2011-09-06 US disclosed
US-8012992-B2 Aza-indoles and related compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2011-09-06 US disclosed
WO-2010002820-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2010-01-07 WO disclosed
US-20090325970-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2009-12-31 US disclosed
US-20090325970-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2009-12-31 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 (2 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-20090325970-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY S1PR1, S1PR2, S1PR3 S1PR3 3/4885
US-20110282057-A1 AZA-INDOLES AND RELATED COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY S1PR1, S1PR2, S1PR3 S1PR3 3/4885

“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.