SCHEMBL1645253

SCHEMBL1645253

CN(C)C(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 3/20 0.65
TXNRD1 Q16881 1/20 0.60
TXNRD3 Q86VQ6 1/20 0.60
TXNRD2 Q9NNW7 1/20 0.60
SLC6A2 P23975 2/20 0.54
SLC6A3 Q01959 2/20 0.54
MAPT P10636 8/20 0.53
NPSR1 Q6W5P4 3/20 0.53
GAA P10253 1/20 0.53
KMT2A Q03164 5/20 0.53
ALDH1A1 P00352 5/20 0.53
MEN1 O00255 4/20 0.53
L3MBTL1 Q9Y468 1/20 0.52
HPGD P15428 2/20 0.50
HTT P42858 4/20 0.49
LMNA P02545 3/20 0.49
PSMD14 O00487 1/20 0.49
RAB9A P51151 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
MGLL Q99685 2/20 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
SCHEMBL1643390 0.88 SLC6A4 (0.70) SLC6A4SLC6A2SLC6A3MAPTKMT2A
SCHEMBL1645187 0.86 SLC6A4 (0.64) SLC6A4SLC6A2SLC6A3MAPTKMT2A
SCHEMBL5832891 0.86 SLC6A4 (0.64) SLC6A4TXNRD1TXNRD3TXNRD2SLC6A2
SCHEMBL235621 0.86 SLC6A4 (0.64) SLC6A4TXNRD1TXNRD3TXNRD2SLC6A2
SCHEMBL1645182 0.84 TXNRD1 (0.67) SLC6A4TXNRD1TXNRD3TXNRD2SLC6A2
SCHEMBL29484401 0.84 TXNRD1 (0.67) SLC6A4TXNRD1TXNRD3TXNRD2SLC6A2
SCHEMBL1644431 0.80 SLC6A4 (0.56) SLC6A4SLC6A2SLC6A3MAPTKMT2A
SCHEMBL1645268 0.80 SLC6A4 (0.56) SLC6A4SLC6A2SLC6A3MAPTKMT2A
SCHEMBL1645171 0.80 SLC6A4 (0.64) SLC6A4SLC6A2SLC6A3MAPTNPSR1
SCHEMBL1644408 0.79 SLC6A4 (0.55) SLC6A4SLC6A2SLC6A3MAPTGAA

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-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-04-28 US disclosed
US-7041851-B2 Fluorinated phenyl thiophenyl derivatives and their use for imaging serotonin transporters THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2006-05-09 US disclosed
US-20030236234-A1 Fluorinated phenyl thiophenyl derivatives and their use for imaging serotonin transporters NATIONAL INSTITUTES OF HEALTH-DIRECTOR DEITR 2003-12-25 US disclosed
WO-2003078393-A2 FLUORINATED PHENYL THIOPHENYL DERIVATIVES AND THEIR USE FOR IMAGING SEROTONIN TRANSPORTERS THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2003-09-25 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-20030236234-A1 Fluorinated phenyl thiophenyl derivatives and their use for imaging serotonin transporters SLC6A4, SLCO4C1, SLC6A2 SLC6A4 1/4885TXNRD1 1619/4885TXNRD3 1947/4885
US-20110097274-A1 Carbon-11 and fluorine-18 labeled radioligands for positron emission tomography (PET) imaging for the brain serotonin transporters SLC6A4, SLC18A2, SLC6A2 SLC6A4 1/4885TXNRD1 2389/4885TXNRD3 2940/4885

“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.