SCHEMBL1122070

SCHEMBL1122070

N=C(Nc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1cccs1

nearest known ligand 0.65

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 12/20 0.65
NOS1 P29475 12/20 0.65
NOS2 P35228 5/20 0.57
CYP3A4 P08684 3/20 0.57
CYP2C19 P33261 3/20 0.57
HTR1D P28221 7/20 0.41
HTR1B P28222 7/20 0.41
HTR1A P08908 1/20 0.41
HTR1F P30939 1/20 0.41
GAA P10253 1/20 0.40
CYP2D6 P10635 2/20 0.39
SLC6A2 P23975 2/20 0.39
KCNH2 Q12809 2/20 0.39

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
SCHEMBL2262087 0.92 NOS3 (0.64) NOS3NOS1NOS2CYP3A4CYP2C19
SCHEMBL1122438 0.82 NOS3 (0.66) NOS3NOS1NOS2HTR1DHTR1B
SCHEMBL12305072 0.82 NOS3 (0.66) NOS3NOS1NOS2HTR1DHTR1B
SCHEMBL12857108 0.82 NOS3 (0.45) NOS3NOS1NOS2CYP3A4CYP2C19
SCHEMBL1122625 0.82 NOS3 (0.64) NOS3NOS1NOS2HTR1DHTR1B
SCHEMBL1122005 0.81 HTR1D (0.64) NOS3NOS1NOS2CYP3A4HTR1D
SCHEMBL13846432 0.81 NOS3 (0.49) NOS3NOS1NOS2CYP3A4CYP2C19
SCHEMBL1122308 0.80 NOS3 (0.65) NOS3NOS1NOS2CYP3A4CYP2C19
SCHEMBL1121992 0.80 NOS3 (0.67) NOS3NOS1NOS2CYP3A4CYP2C19
SCHEMBL1122146 0.80 NOS3 (0.61) NOS3NOS1NOS2CYP3A4CYP2C19

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 20 patents. 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
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
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN NEURAXON, INC. (CA) 2009-07-30 US disclosed
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN NEURAXON, INC. (CA) 2009-07-30 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-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-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 NOS3 3/4885NOS1 2/4885NOS2 1/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885NOS2 1/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885NOS2 1/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885NOS2 1/4885
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN TPH1, NOS1, IDO1 NOS3 5/4885NOS1 2/4885NOS2 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.