SCHEMBL2857290

SCHEMBL2857290

COc1ccc(C(=O)c2cc(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)cn2C)cc1

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.62
MAPT P10636 3/20 0.62
KMT2A Q03164 2/20 0.62
LMNA P02545 1/20 0.62
HTT P42858 1/20 0.62
GFER P55789 1/20 0.62
KDM4E B2RXH2 1/20 0.52
MEN1 O00255 1/20 0.52
PARP1 P09874 1/20 0.49
DRD4 P21917 1/20 0.49
DRD3 P35462 1/20 0.49
ABCB1 P08183 5/20 0.49
ABCC1 P33527 1/20 0.48
ABCG2 Q9UNQ0 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.47

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
SCHEMBL6959055 0.91 KMT2A (0.57) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL6953088 0.91 ABCG2 (0.52) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL5200960 0.90 ALDH1A1 (0.49) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL6953945 0.89 ALDH1A1 (0.49) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL6951470 0.88 ALDH1A1 (0.48) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL5200481 0.78 DRD2 (0.52) ALDH1A1MAPTKMT2AKDM4EMEN1
SCHEMBL5200925 0.77 HTR1A (0.55) ALDH1A1MAPTKMT2AKDM4EMEN1
SCHEMBL3051805 0.74 DHCR7 (0.62) ALDH1A1MAPTKMT2ALMNAHTT
Bromide SCHEMBL8790411 0.72 ABCB1 (0.62) ALDH1A1MAPTKMT2ALMNAHTT
SCHEMBL12226493 0.71 L3MBTL1 (0.72) ALDH1A1MAPTKMT2ALMNAHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050009814-A1 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist AJINOMOTO CO., INC. (JP) 2005-01-13 US claimed
EP-1481673-A1 MEDICINAL COMPOSITIONS CONTAINING GABAPENTIN OR PREGABALIN AND N-TYPE CALCIUM CHANNEL ANTAGONIST Ajinomoto Co., Inc. (JP) 2004-12-01 EP claimed
US-6492387-B2 ADMINISTERED AS AN ANTICONVULSANT AGENT, ANTIEPILEPTIC AGENT, NEUROPROTECTIVE AGENT, MUSCLE RELAXANT AGENT AND AGENT FOR THE TREATMENT OF NEUROPATHIC PAIN. ORTHO-MCNEIL PHARAMACEUTICAL, INC. 2002-12-10 US claimed
US-20020128286-A1 Isoindolyl and isoquinolinyl aroyl pyrrole compounds ORTHO-MCNEIL PHARMACEUTICAL, INC. 2002-09-12 US claimed
US-7713957-B2 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist AJINOMOTO CO., INC. (JP) 2010-05-11 US disclosed
US-7713957-B2 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist AJINOMOTO CO., INC. (JP) 2010-05-11 US disclosed
US-7713957-B2 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist AJINOMOTO CO., INC. (JP) 2010-05-11 US disclosed
US-20050009814-A1 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist AJINOMOTO CO., INC. (JP) 2005-01-13 US disclosed
US-6492387-B2 ADMINISTERED AS AN ANTICONVULSANT AGENT, ANTIEPILEPTIC AGENT, NEUROPROTECTIVE AGENT, MUSCLE RELAXANT AGENT AND AGENT FOR THE TREATMENT OF NEUROPATHIC PAIN. ORTHO-MCNEIL PHARAMACEUTICAL, INC. 2002-12-10 US disclosed
US-20020128286-A1 Isoindolyl and isoquinolinyl aroyl pyrrole compounds ORTHO-MCNEIL PHARMACEUTICAL, INC. 2002-09-12 US 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-20050009814-A1 Pharmaceutical composition containing gabapentin or pregabalin and N-type calcium channel antagonist CACNA1B, CACNA1G, CACNA1C ALDH1A1 3427/4885MAPT 434/4885KMT2A 4191/4885
US-20020128286-A1 Isoindolyl and isoquinolinyl aroyl pyrrole compounds QPCT, INA, OPRK1 ALDH1A1 2152/4885MAPT 368/4885KMT2A 3426/4885

“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.