SCHEMBL1122301

SCHEMBL1122301

CCNC1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1

nearest known ligand 0.67

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 5/20 0.67
HTR1D P28221 10/20 0.55
SLC6A2 P23975 2/20 0.54
NOS3 P29474 2/20 0.54
NOS1 P29475 2/20 0.54
HTR1E P28566 2/20 0.52
HTR1A P08908 1/20 0.52

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
SCHEMBL12253747 1.00 SLC6A4 (0.67) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL12367646 0.92 SLC6A4 (0.56) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL1122116 0.89 SLC6A4 (0.70) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL12253721 0.89 SLC6A4 (0.70) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL2265411 0.84 SLC6A4 (0.54) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL2264661 0.80 SLC6A4 (0.59) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL1122271 0.80 SLC6A4 (1.00) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL12253740 0.80 SLC6A4 (1.00) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL12367636 0.80 SLC6A4 (0.59) SLC6A4HTR1DSLC6A2NOS3NOS1
SCHEMBL9129397 0.79 SLC6A4 (0.66) SLC6A4HTR1DSLC6A2NOS3NOS1

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 4/4885HTR1D 257/4885SLC6A2 1/4885
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885HTR1D 511/4885SLC6A2 920/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885HTR1D 511/4885SLC6A2 920/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 SLC6A4 215/4885HTR1D 511/4885SLC6A2 920/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885HTR1D 511/4885SLC6A2 920/4885

“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.