SCHEMBL1122161

SCHEMBL1122161

N=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1cccs1

nearest known ligand 0.44

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 16/20 0.44
NOS3 P29474 14/20 0.44
NOS2 P35228 6/20 0.44
SLC6A2 P23975 4/20 0.40
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38

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
SCHEMBL8385392 0.88 MAPT (0.45) NOS1NOS3NOS2SLC6A2
SCHEMBL14178922 0.82 NOS1 (0.44) NOS1NOS3NOS2SLC6A2CYP3A4
SCHEMBL1122163 0.81 NOS1 (0.67) NOS1NOS3NOS2SLC6A2CYP3A4
SCHEMBL8708647 0.80 NOS3 (0.51) NOS1NOS3
SCHEMBL1121961 0.80 NOS3 (0.64) NOS1NOS3NOS2CYP3A4CYP2D6
SCHEMBL7001758 0.80 HTR1D (0.48) NOS1NOS3NOS2
SCHEMBL7001760 0.80 HTR1D (0.48) NOS1NOS3NOS2
SCHEMBL8386551 0.80 NOS3 (0.54) NOS1NOS3
Hydrochloric Acid SCHEMBL8709283 0.80 NOS3 (0.52) NOS1NOS3
Hydrochloric Acid SCHEMBL8386484 0.79 NOS3 (0.56) NOS1NOS3

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8673909-B2 Indole compounds and methods for treating visceral pain NEURAXON, INC. (CA) 2014-03-18 US disclosed
US-8673909-B2 Indole compounds and methods for treating visceral pain NEURAXON, INC. (CA) 2014-03-18 US disclosed
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
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-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
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
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
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN NEURAXON, INC. (CA) 2009-07-30 US disclosed
WO-2009062319-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN NEURAXON, INC. (CA) 2009-05-22 WO disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 US disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 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-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
US-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
WO-2007063418-A2 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2007-06-07 WO 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-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS1 2/4885NOS3 3/4885NOS2 1/4885
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN TPH1, NOS1, IDO1 NOS1 2/4885NOS3 5/4885NOS2 4/4885

“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.