SCHEMBL5553609

SCHEMBL5553609

O=Cc1cc([N+](=O)[O-])ccc1SC1CCCC1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.49
ALDH1A1 P00352 3/20 0.46
MGLL Q99685 2/20 0.43
HPGD P15428 1/20 0.43
TXN P10599 1/20 0.43
TXNRD1 Q16881 1/20 0.41
TXNRD3 Q86VQ6 1/20 0.41
TXNRD2 Q9NNW7 1/20 0.41
HSP90AA1 P07900 1/20 0.40
FAAH O00519 1/20 0.40
MAPT P10636 4/20 0.39
KDM4E B2RXH2 2/20 0.39
HTT P42858 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
LMNA P02545 3/20 0.39
CRHBP P24387 1/20 0.39
CRHR2 Q13324 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL6926453 0.99 ERN1 (0.48) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL3088774 0.94 ERN1 (0.51) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL8294865 0.83 HPGD (0.42) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL5549635 0.83 HPGD (0.42) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL5549151 0.82 HPGD (0.41) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL8293557 0.82 HPGD (0.41) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL14390568 0.81 HPGD (0.43) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL14390525 0.80 HPGD (0.42) ERN1ALDH1A1MGLLHPGDTXN
SCHEMBL6814748 0.78 PDE7A (0.51) ALDH1A1MGLLHPGDTXNTXNRD1
SCHEMBL5552905 0.78 POLB (0.40) ALDH1A1MGLLHPGDFAAHMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070275932-A1 Aryl, heteroaromatic and bicyclic aryl nitrone compounds, prodrugs and pharmaceutical compositions of the same to treat human disorders RENOVIS, INC. 2007-11-29 US disclosed
EP-1660011-A2 ARYL, HETEROAROMATIC AND BICYCLIC ARYL NITRONE COMPOUNDS, PRODRUGS AND PHARMACEUTICAL COMPOSITIONS OF THE SAME TO TREAT HUMAN DISORDERS Renovis, Inc. (US) 2006-05-31 EP disclosed
US-20050059638-A1 Aryl, heteroaromatic and bicyclic aryl nitrone compounds, prodrugs and pharmaceutical compositions of the same to treat human disorders RENOVIS, INC. 2005-03-17 US disclosed
WO-2005016272-A2 ARYL, HETEROAROMATIC AND BICYCLIC ARYL NITRONE COMPOUNDS, PRODRUGS AND PHARMACEUTICAL COMPOSITIONS OF THE SAME TO TREAT HUMAN DISORDERS RENOVIS, INC. (US) 2005-02-24 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-20070275932-A1 Aryl, heteroaromatic and bicyclic aryl nitrone compounds, prodrugs and pharmaceutical compositions of the same to treat human disorders AHR, NAT1, ARNT ERN1 3800/4885ALDH1A1 487/4885MGLL 2020/4885
US-20050059638-A1 Aryl, heteroaromatic and bicyclic aryl nitrone compounds, prodrugs and pharmaceutical compositions of the same to treat human disorders AHR, NAT1, ARNT ERN1 3800/4885ALDH1A1 487/4885MGLL 2020/4885

“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.