SCHEMBL4629644

SCHEMBL4629644

O=[N+]([O-])c1ccc(OOc2ccc(I)cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 1/20 0.50
CA1 P00915 3/20 0.48
CA2 P00918 3/20 0.48
CA9 Q16790 1/20 0.48
CES2 O00748 1/20 0.48
CES1 P23141 1/20 0.48
LOXL2 Q9Y4K0 1/20 0.45
ALDH1A1 P00352 3/20 0.45
HSD17B10 Q99714 2/20 0.45
ACHE P22303 2/20 0.45
MAPK1 P28482 2/20 0.44
LMNA P02545 2/20 0.44
GAA P10253 1/20 0.44
TP53 P04637 1/20 0.44
CYP3A4 P08684 1/20 0.44
THRB P10828 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
MEN1 O00255 1/20 0.43
NPC1 O15118 1/20 0.43
MAPT P10636 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
SCHEMBL4612005 0.88 HSPB1 (0.66) HSPB1CA1CA2CA9CES2
SCHEMBL60337 0.87 ALDH1A1 (0.56) CA1CA2CA9CES1LOXL2
SCHEMBL28180186 0.82 MAPT (0.56) ALDH1A1LMNAGAAMEN1MAPT
SCHEMBL13970432 0.81 GAA (0.56) CA1CA2CES2CES1ALDH1A1
SCHEMBL27605883 0.80 HSPB1 (0.55) HSPB1CA1CA2CA9CES2
SCHEMBL1361170 0.80 CA1 (0.55) CA1CA2CA9CES1LOXL2
SCHEMBL28180181 0.80 HRH3 (0.60) ALDH1A1LMNAMEN1MAPTKMT2A
SCHEMBL28180276 0.80 HRH3 (0.60) ALDH1A1LMNAMEN1MAPTKMT2A
SCHEMBL28180198 0.80 HRH3 (0.60) ALDH1A1LMNAMEN1MAPTKMT2A
SCHEMBL28181098 0.80 HRH3 (0.60) ALDH1A1LMNAMEN1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1981837-A2 METHODS AND COMPOSITIONS FOR MODULATING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ACTIVITY Praecis Pharmaceuticals Incorporated (US) 2008-10-22 EP disclosed
US-20080064662-A1 Methods and compositions for modulating sphingosine -1- phosphate (S1P) receptor activity PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-03-13 US disclosed
WO-2007092190-A2 METHODS AND COMPOSITIONS FOR MODULATING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ACTIVITY PRAECIS PHARMACEUTICALS, INC. (US) 2007-08-16 WO disclosed
US-7241812-B2 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity PRAECIS PHARMACEUTICALS, INC. (US) 2007-07-10 US disclosed
EP-1781595-A1 METHODS AND COMPOSITIONS FOR MODULATING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ACTIVITY Praecis Pharmaceuticals Inc. (US) 2007-05-09 EP disclosed
US-20060223866-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity PRAECIS PHARMACEUTICALS, INC. (US) 2006-10-05 US disclosed
US-20060135786-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity PRAECIS PHAMACEUTICALS, INC. (US) 2006-06-22 US disclosed
WO-2006020951-A1 METHODS AND COMPOSITIONS FOR MODULATING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ACTIVITY PRAECIS PHARMACEUTICALS, INC. (US) 2006-02-23 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-20080064662-A1 Methods and compositions for modulating sphingosine -1- phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885CA1 3896/4885CA2 2728/4885
US-20060223866-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885CA1 3896/4885CA2 2728/4885
US-20060135786-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885CA1 3896/4885CA2 2728/4885

“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.