SCHEMBL1122116

SCHEMBL1122116

CNC1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1

nearest known ligand 0.70

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 6/20 0.70
NOS3 P29474 2/20 0.52
NOS1 P29475 2/20 0.52
SLC6A2 P23975 1/20 0.52
HTR1D P28221 10/20 0.50
HTR1E P28566 2/20 0.48
HTR1A P08908 1/20 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
SCHEMBL12253721 1.00 SLC6A4 (0.70) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL12367636 0.91 SLC6A4 (0.59) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL2264661 0.91 SLC6A4 (0.59) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL1122301 0.89 SLC6A4 (0.67) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL12253747 0.89 SLC6A4 (0.67) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL1122271 0.83 SLC6A4 (1.00) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL12253740 0.83 SLC6A4 (1.00) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL12367646 0.80 SLC6A4 (0.56) SLC6A4NOS3NOS1SLC6A2HTR1D
SCHEMBL2265038 0.80 SLC6A4 (0.56) SLC6A4HTR1DHTR1EHTR1A
SCHEMBL2265411 0.79 SLC6A4 (0.54) SLC6A4NOS3NOS1SLC6A2HTR1D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
US-8586620-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-11-19 US disclosed
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2011-09-01 US disclosed
US-7951940-B2 neuronal nitric oxide synthase (nNOS) isoform inhibitors; 2-ethyl-1-(1H-indol-5-yl)-isothiourea; neurogenerative disorders, stroke, reperfusion injury, head trauma, migraine headache, neuropathic pain, drug abuse, hyperalgesia NEURAXON, INC. (CA) 2011-05-31 US disclosed
EP-1883451-B9 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC (CA) 2011-02-09 EP disclosed
EP-1883451-B1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC (CA) 2010-11-24 EP disclosed
EP-2220074-A1 3,5-SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY Neuraxon, INC. (CA) 2010-08-25 EP disclosed
WO-2009062318-A1 3,5-SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2009-05-22 WO disclosed
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC (CA) 2009-05-21 US disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 US disclosed
US-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NEURAXON INC. (CA) 2006-11-16 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 (5 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-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY SLC6A2, AANAT, NOS3 SLC6A4 4/4885NOS3 3/4885NOS1 5/4885
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885NOS3 3/4885NOS1 2/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885NOS3 3/4885NOS1 2/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 SLC6A4 215/4885NOS3 3/4885NOS1 2/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885NOS3 3/4885NOS1 2/4885

“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.