SCHEMBL4612005

SCHEMBL4612005

O=[N+]([O-])c1ccc(Oc2ccc(I)cc2)cc1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 2/20 0.66
KMT2A Q03164 5/20 0.56
MEN1 O00255 4/20 0.56
MAPT P10636 3/20 0.56
MAPK1 P28482 2/20 0.56
RAB9A P51151 2/20 0.56
NPC1 O15118 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
MYOC Q99972 1/20 0.56
ALDH1A1 P00352 3/20 0.54
SRD5A2 P31213 1/20 0.54
HTT P42858 2/20 0.50
KDM4E B2RXH2 1/20 0.50
LMNA P02545 3/20 0.49
SMN1; SMN2 Q16637 2/20 0.49
CA1 P00915 2/20 0.48
CA2 P00918 2/20 0.48
CA9 Q16790 1/20 0.48
CES2 O00748 1/20 0.48
CES1 P23141 1/20 0.48

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
4,4'-Oxybis(Nitrobenzene) SCHEMBL134332 0.89 HSPB1 (0.79) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL2011179 0.89 HSPB1 (0.79) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL9183872 0.89 HSPB1 (0.79) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL11689190 0.89 HSPB1 (0.79) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL4629644 0.88 HSPB1 (0.50) HSPB1KMT2AMEN1MAPTMAPK1
4,4'-Oxybis(Nitrobenzene) SCHEMBL8934595 0.87 HSPB1 (0.76) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL60337 0.87 ALDH1A1 (0.56) MAPK1ALDH1A1LMNACA1CA2
SCHEMBL311582 0.83 KMT2A (0.73) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL3208134 0.83 HSPB1 (0.70) HSPB1KMT2AMEN1MAPTMAPK1
SCHEMBL28051442 0.83 HSPB1 (0.70) HSPB1KMT2AMEN1MAPTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2871180-A1 2-AMINONICOTINIC ACID ESTER DERIVATIVE AND BACTERICIDE CONTAINING SAME AS ACTIVE INGREDIENT Agro-Kanesho Co., Ltd. (JP) 2015-05-13 EP disclosed
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
US-20080064662-A1 Methods and compositions for modulating sphingosine -1- phosphate (S1P) receptor activity PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-03-13 US 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
EP-0533573-B1 Derivatives of 3-cyclo alkyl-propen-2-amide, their tautomeres and salts and their use as antiinflammatory agents ROUSSEL UCLAF (FR) 1996-12-04 EP disclosed
US-5389652-A Antiinflammatory agent ROUSSEL-UCLAF (FR) 1995-02-14 US disclosed
US-5312830-A Antiinflammatory agents ROUSSEL-UCLAF (FR) 1994-05-17 US disclosed
EP-0533573-A2 Derivatives of 3-cyclo alkyl-propen-2-amide, their tautomeres and salts and their use as antiinflammatory agents ROUSSEL UCLAF (FR) 1993-03-24 EP disclosed
US-4792600-A FROM DIIODOAROMATIC COMPOUND AND SULFUR EASTMAN KODAK COMPANY (US) 1988-12-20 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-20080064662-A1 Methods and compositions for modulating sphingosine -1- phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885KMT2A 3671/4885MEN1 2839/4885
US-20060223866-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885KMT2A 3671/4885MEN1 2839/4885
US-20060135786-A1 Methods and compositions for modulating sphingosine-1-phosphate (S1P) receptor activity S1PR1, S1PR2, S1PR3 HSPB1 1841/4885KMT2A 3671/4885MEN1 2839/4885

“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.