SCHEMBL4551397

SCHEMBL4551397

CC1(C)O[C@H]([C@H](O)C(O)OCc2ccccc2)[C@H](CO)O1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.42
CYP3A4 P08684 5/20 0.35
SLC1A3 P43003 2/20 0.34
SLC1A2 P43004 2/20 0.34
SLC1A1 P43005 2/20 0.34
CYP2C9 P11712 2/20 0.34
CYP2C19 P33261 2/20 0.34
MEN1 O00255 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
KMT2A Q03164 1/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.33
PDE4D Q08499 3/20 0.32
TSHR P16473 1/20 0.32
RCE1 Q9Y256 1/20 0.32
MAPK1 P28482 1/20 0.31
GYPA P02724 1/20 0.31
IDO1 P14902 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
SCHEMBL9701045 0.89 HTT (0.44) HTTCYP3A4SLC1A3SLC1A2SLC1A1
SCHEMBL4552159 0.87 HTT (0.41) HTTCYP3A4SLC1A3SLC1A2SLC1A1
SCHEMBL12136563 0.84 HTT (0.41) HTTCYP3A4KMT2APDE4DGYPA
SCHEMBL13595480 0.80 HTT (0.54) HTTKMT2APDE4DTSHRMAPK1
SCHEMBL1987154 0.80 HTT (0.54) HTTKMT2APDE4DTSHRMAPK1
SCHEMBL10564679 0.80 HTT (0.54) HTTKMT2APDE4DTSHRMAPK1
SCHEMBL4551396 0.79 HTT (0.42) HTTCYP3A4CYP2C19MEN1KMT2A
SCHEMBL5967919 0.75 SLC1A3 (0.39) HTTCYP3A4SLC1A3SLC1A2SLC1A1
SCHEMBL10562396 0.75 SLC1A3 (0.39) HTTCYP3A4SLC1A3SLC1A2SLC1A1
SCHEMBL12050573 0.73 MEN1 (0.39) HTTCYP3A4SLC1A3SLC1A2SLC1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8642644-B2 Ophthamological drugs DUKE UNIVERSITY (US) 2014-02-04 US disclosed
US-20090318542-A1 OPHTHAMOLOGICAL DRUGS DUKE UNIVERSITY 2009-12-24 US disclosed
EP-1812017-A2 OPHTHAMOLOGICAL DRUGS Duke University (US) 2007-08-01 EP disclosed
US-20060135609-A1 Ophthamological drugs DUKE UNIVERSITY (US) 2006-06-22 US disclosed
WO-2006047466-A2 OPHTHAMOLOGICAL DRUGS DUKE UNIVERSITY (US) 2006-05-04 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 (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-20060135609-A1 Ophthamological drugs QDPR, PTGIR, PDE6C HTT 412/4885CYP3A4 330/4885SLC1A3 1368/4885
US-20090318542-A1 OPHTHAMOLOGICAL DRUGS QDPR, PTGIR, PDE6C HTT 475/4885CYP3A4 248/4885SLC1A3 1305/4885

“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.