SCHEMBL2450106

SCHEMBL2450106

CC1(C)OCC(c2ccc3cc(Oc4ccc(Oc5ccccc5)cc4)ccc3c2)([N+](=O)[O-])CO1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TLR4 O00206 3/20 0.38
TLR2 O60603 3/20 0.38
MMP2 P08253 2/20 0.36
MMP9 P14780 2/20 0.36
MMP3 P08254 1/20 0.36
MMP8 P22894 1/20 0.36
MMP13 P45452 1/20 0.36
KDM4E B2RXH2 2/20 0.36
KCNA4 P22459 1/20 0.36
KCNA1 Q09470 1/20 0.36
KCNAB1 Q14722 1/20 0.36
CHEK2 O96017 1/20 0.36
CTDSP1 Q9GZU7 1/20 0.36
ALDH1A1 P00352 4/20 0.36
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
MAPT P10636 3/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2C19 P33261 1/20 0.35

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
SCHEMBL2480374 0.84 ALOX5 (0.46) TLR4TLR2MMP2MMP13MEN1
SCHEMBL2481675 0.79 MMP2 (0.38) MMP2MMP9MMP3MMP8MMP13
SCHEMBL15608906 0.72 KCNA4 (0.45) KCNA4KCNA1KCNAB1ALDH1A1MEN1
SCHEMBL2486118 0.72 MAPT (0.41) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL2483263 0.69 ALOX5 (0.44) MMP2MMP13MAPTCYP3A4L3MBTL1
SCHEMBL9789564 0.66 LTA4H (0.67) ALDH1A1MEN1KMT2AMAPTL3MBTL1
SCHEMBL15630915 0.66 KCNA4 (0.42) KCNA4KCNA1KCNAB1ALDH1A1MAPT
SCHEMBL17021878 0.65 MEN1 (0.41) KCNA4KCNA1KCNAB1ALDH1A1MEN1
SCHEMBL1283188 0.64 ALDH1A1 (0.61) KDM4ECTDSP1ALDH1A1MEN1KMT2A
SCHEMBL15869781 0.63 CYP2A6 (0.58) ALDH1A1KMT2AL3MBTL1FFAR1SMN1; SMN2

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-2364088-B1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS BIOGEN IDEC INC (US) 2014-04-16 EP disclosed
US-8546359-B2 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2013-10-01 US disclosed
US-20130059821-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS BIOGEN MA INC. 2013-03-07 US disclosed
US-8269043-B2 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2012-09-18 US disclosed
EP-2364088-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS Biogen Idec MA Inc. (US) 2011-09-14 EP disclosed
US-20100160258-A1 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2010-06-24 US disclosed
WO-2010051030-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS BIOGEN IDEC MA INC. (US) 2010-05-06 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 (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-20100160258-A1 Bicyclic aryl sphingosine 1-phosphate analogs S1PR1, S1PR3, S1PR4 TLR4 2366/4885TLR2 1706/4885MMP2 4777/4885
US-20130059821-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS S1PR1, S1PR2, S1PR3 TLR4 2774/4885TLR2 1620/4885MMP2 4641/4885

“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.