SCHEMBL3846202

SCHEMBL3846202

CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 20/20 1.00
S1PR3 Q99500 20/20 1.00
S1PR2 O95136 18/20 1.00
LPAR2 Q9HBW0 11/20 1.00
S1PR4 O95977 6/20 1.00
S1PR5 Q9H228 1/20 1.00

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
SCHEMBL14195630 1.00 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195631 1.00 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195743 0.96 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195749 0.96 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195746 0.94 S1PR1 (0.97) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL5214558 0.94 S1PR1 (0.88) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195646 0.90 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195652 0.90 S1PR1 (1.00) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL14195767 0.89 S1PR1 (0.80) S1PR1S1PR3S1PR2LPAR2S1PR4
SCHEMBL4875751 0.89 S1PR1 (0.80) S1PR1S1PR3S1PR2LPAR2S1PR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1575964-B1 N-(BENZYL)AMINOALKYL CARBOXYLATE, PHOSPHINATES, PHOSPHONATES AND TETRAZOLES AS EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2009-11-11 EP disclosed
US-7351725-B2 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as Edg receptor agonists MERCK & CO., INC. (US) 2008-04-01 US disclosed
US-7351725-B2 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as Edg receptor agonists MERCK & CO., INC. (US) 2008-04-01 US disclosed
US-7351725-B2 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as Edg receptor agonists MERCK & CO., INC. (US) 2008-04-01 US disclosed
US-20050070506-A1 Selective s1p1/edg1 receptor agonists DOHERTY GEORGE A (US) 2005-03-31 US disclosed
US-20050020837-A1 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as edg receptor agonists MERCK SHARP & DOHME CORP. 2005-01-27 US disclosed
US-20040058894-A1 Selective S1P1/Edg1 receptor agonists DOHERTY GEORGE A (US) 2004-03-25 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 (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-20050070506-A1 Selective s1p1/edg1 receptor agonists S1PR1, S1PR3, S1PR5 S1PR1 1/4885S1PR3 2/4885S1PR2 4/4885
US-20040058894-A1 Selective S1P1/Edg1 receptor agonists S1PR1, S1PR3, S1PR2 S1PR1 1/4885S1PR3 2/4885S1PR2 3/4885
US-20050020837-A1 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as edg receptor agonists EDNRA, ADGRE5, GPR65 S1PR1 286/4885S1PR3 254/4885S1PR2 525/4885

“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.