SCHEMBL254109

SCHEMBL254109

C=CC(=O)N(OCc1ccccc1)C(=O)OCc1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.45
HCAR2 Q8TDS4 1/20 0.44
TGM2 P21980 2/20 0.44
TDP1 Q9NUW8 2/20 0.44
MAPK1 P28482 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
SLC6A2 P23975 1/20 0.44
SLC6A3 Q01959 1/20 0.44
KMT2A Q03164 1/20 0.44
LMNA P02545 2/20 0.42
CCR6 P51684 1/20 0.41
PAX8 Q06710 1/20 0.41
F13A1 P00488 1/20 0.41
TGM1 P22735 1/20 0.41
SIGMAR1 Q99720 1/20 0.40
MAPT P10636 1/20 0.39
HPGD P15428 1/20 0.39
FABP7 O15540 1/20 0.39
FABP5 Q01469 1/20 0.39
CA12 O43570 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
SCHEMBL20104689 0.78 ALDH1A1 (0.47) ALDH1A1HCAR2TDP1MAPK1L3MBTL1
Benzene SCHEMBL28307095 0.73 HCAR2 (0.65) ALDH1A1HCAR2TGM2TDP1MAPK1
SCHEMBL9213185 0.73 ALDH1A1 (0.62) ALDH1A1HCAR2TDP1MAPK1L3MBTL1
SCHEMBL8923839 0.73 ALDH1A1 (0.57) ALDH1A1HCAR2TDP1MAPK1L3MBTL1
SCHEMBL28230354 0.73 HCAR2 (0.65) ALDH1A1HCAR2TGM2TDP1MAPK1
SCHEMBL34054 0.73 HCAR2 (0.65) ALDH1A1HCAR2TGM2TDP1MAPK1
SCHEMBL541750 0.73 HCAR2 (0.51) ALDH1A1HCAR2TGM2TDP1MAPK1
SCHEMBL8316594 0.73 ALDH1A1 (0.50) ALDH1A1HCAR2TDP1MAPK1L3MBTL1
SCHEMBL15229349 0.72 ALDH1A1 (0.41) ALDH1A1HCAR2TDP1MAPK1L3MBTL1
SCHEMBL8923844 0.72 ALDH1A1 (0.56) ALDH1A1HCAR2TDP1MAPK1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2459565-B1 SAXITOXIN DERIVATIVES, METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN UNIV LELAND STANFORD JUNIOR (US) 2018-05-02 EP disclosed
US-20160115173-A1 METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2016-04-28 US disclosed
US-20160115173-A1 METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2016-04-28 US disclosed
US-9174999-B2 Methods and compositions for studying, imaging, and treating pain THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2015-11-03 US disclosed
US-9174999-B2 Methods and compositions for studying, imaging, and treating pain THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2015-11-03 US disclosed
WO-2010129864-A9 METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2012-03-08 WO disclosed
US-20100284913-A1 Methods and compositions for studying, imaging, and treating pain THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIO (US) 2010-11-11 US disclosed
US-20100284913-A1 Methods and compositions for studying, imaging, and treating pain THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIO (US) 2010-11-11 US disclosed
WO-2010129864-A2 METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2010-11-11 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-20160115173-A1 METHODS AND COMPOSITIONS FOR STUDYING, IMAGING, AND TREATING PAIN INA, SCN3A, SCN9A ALDH1A1 4803/4885HCAR2 1592/4885TGM2 830/4885
US-20100284913-A1 Methods and compositions for studying, imaging, and treating pain INA, SCN3A, SCN9A ALDH1A1 4803/4885HCAR2 1592/4885TGM2 830/4885

“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.