SCHEMBL3545440

SCHEMBL3545440

O=C1CCCC12c1ccccc1C=Cc1ccccc12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRIN1 Q05586 3/20 0.37
GRIN2A Q12879 3/20 0.37
SLC6A4 P31645 2/20 0.37
GRIN2D O15399 2/20 0.37
GRIN3B O60391 2/20 0.37
GRIN2B Q13224 2/20 0.37
GRIN2C Q14957 2/20 0.37
GRIN3A Q8TCU5 2/20 0.37
OPRK1 P41145 1/20 0.37
LMNA P02545 1/20 0.37
OPRM1 P35372 1/20 0.37
CACNA1C Q13936 1/20 0.37
AKR1B1 P15121 1/20 0.35
KDM4E B2RXH2 2/20 0.33
PKM P14618 1/20 0.33
MEN1 O00255 1/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
ALOX15 P16050 1/20 0.32
KMT2A Q03164 1/20 0.32

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
SCHEMBL6077160 0.79 AKR1B1 (0.46) GRIN1GRIN2ASLC6A4GRIN2DGRIN3B
SCHEMBL28498656 0.76 GRIN1 (0.45) GRIN1GRIN2ASLC6A4GRIN2DGRIN3B
SCHEMBL13541879 0.75 AKR1B1 (0.40) GRIN1GRIN2ASLC6A4GRIN2DGRIN3B
SCHEMBL3666780 0.72 MEN1 (0.47) OPRK1OPRM1MEN1ALDH1A1KMT2A
SCHEMBL11674801 0.69 MEN1 (0.53) LMNAKDM4EPKMMEN1ALDH1A1
SCHEMBL10042118 0.68 AKR1B1 (0.38) GRIN1GRIN2ASLC6A4GRIN2DGRIN3B
SCHEMBL13853045 0.68 OPRM1 (0.41) OPRK1LMNAOPRM1AKR1B1MEN1
SCHEMBL1944655 0.67 MEN1 (0.45) GRIN1GRIN2ASLC6A4GRIN2DGRIN3B
SCHEMBL18440769 0.67 PDE7A (0.38) SLC6A4PDE7A
SCHEMBL13543578 0.67 GAA (0.30) MAPTKDM1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7642283-B2 modulating the activity of the mitochrondrial permeability transition pore complex comprising exposing the complex to a compound such as 6-bromo-3-methylene-chroman-4-one HOFFMANN-LA ROCHE INC. (US) 2010-01-05 US disclosed
US-7642283-B2 modulating the activity of the mitochrondrial permeability transition pore complex comprising exposing the complex to a compound such as 6-bromo-3-methylene-chroman-4-one HOFFMANN-LA ROCHE INC. (US) 2010-01-05 US disclosed
EP-1468995-B1 MPTP affinity labels HOFFMANN LA ROCHE (CH) 2008-05-14 EP disclosed
US-20060252822-A1 Mitochrondrial permeability transition pore affinity labels and modulators CESURA ANDREA 2006-11-09 US disclosed
US-7101917-B2 Mitochrondrial permeability transition pore affinity labels and modulators HOFFMANN-LA ROCHE INC. (US) 2006-09-05 US disclosed
US-20040220257-A1 Mitochrondrial permeability transition pore affinity labels and modulators HOFFMANN-LA ROCHE INC. 2004-11-04 US disclosed
EP-1468995-A1 MPTP affinity labels F. HOFFMANN-LA ROCHE AG (CH) 2004-10-20 EP 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-20040220257-A1 Mitochrondrial permeability transition pore affinity labels and modulators MCU, ATP5PB, MFN2 GRIN1 1182/4885GRIN2A 1521/4885SLC6A4 842/4885
US-20060252822-A1 Mitochrondrial permeability transition pore affinity labels and modulators MCU, ATP5PB, MFN2 GRIN1 1182/4885GRIN2A 1521/4885SLC6A4 842/4885

“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.