SCHEMBL2859900

SCHEMBL2859900

OCC(CO)(C(O)=Cc1ccccc1)C(O)(Br)Br

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
FBP1 P09467 3/20 0.35
ALDH1A1 P00352 2/20 0.34
TSHR P16473 1/20 0.34
RECQL P46063 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
AKR1C1 Q04828 1/20 0.33
ESR1 P03372 1/20 0.33
HTT P42858 1/20 0.33
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
NR1I2 O75469 1/20 0.32
LMNA P02545 1/20 0.31
KDM1A O60341 1/20 0.31

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
SCHEMBL1238436 0.77 ALDH1A1 (0.40) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
SCHEMBL2221643 0.75 ALDH1A1 (0.39) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
SCHEMBL2362850 0.74 ALDH1A1 (0.39) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
1,3-Propanediol SCHEMBL2865031 0.71 FBP1 (0.36) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
SCHEMBL2361798 0.69 GAA (0.41) AKR1C3CYP3A4CYP2C9ALDH1A1TSHR
SCHEMBL7031297 0.66 ALDH1A1 (0.41) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
SCHEMBL12593472 0.66 ALDH1A1 (0.46) AKR1C3FBP1ALDH1A1TSHRRECQL
SCHEMBL14765003 0.66 ALDH1A1 (0.46) AKR1C3FBP1ALDH1A1TSHRRECQL
SCHEMBL9709645 0.64 FBP1 (0.45) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1
SCHEMBL4631524 0.64 FBP1 (0.45) AKR1C3CYP3A4CYP2C9FBP1ALDH1A1

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-8318795-B2 Antioxidant polymers containing [1,2]-dithiolane moieties and uses thereof CEDARS-SINAI MEDICAL CENTER (US) 2012-11-27 US disclosed
US-20100098653-A1 ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF CEDARS-SINAI MEDICAL CENTER (US) 2010-04-22 US disclosed
EP-2125775-A1 ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF Cedars-Sinai Medical Center (US) 2009-12-02 EP disclosed
WO-2008106640-A1 ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF CEDARS-SINAI MEDICAL CENTER (US) 2008-09-04 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 (1 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-20100098653-A1 ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF GPX1, GPX4, LPO AKR1C3 939/4885CYP3A4 2888/4885CYP2C9 2220/4885

“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.