SCHEMBL1122295

SCHEMBL1122295

CN1CCC(c2c[nH]c3ccc([N+](=O)[O-])cc23)C(F)C1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.52
NOS1 P29475 1/20 0.52
SLC6A4 P31645 2/20 0.48
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
THPO P40225 1/20 0.45
TNFSF11 O14788 1/20 0.44
TNF P01375 1/20 0.44
HTR1D P28221 5/20 0.42
HTR1B P28222 5/20 0.42
MAPT P10636 1/20 0.41
BLM P54132 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
KDM4E B2RXH2 1/20 0.41
ATM Q13315 1/20 0.41
HTR1A P08908 3/20 0.41
HTR1F P30939 3/20 0.41
APP P05067 1/20 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
SCHEMBL6640192 0.82 HTR1D (0.63) SLC6A4CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL1122332 0.81 HTR1D (0.65) NOS3NOS1CYP1A2CYP3A4CYP2D6
SCHEMBL7845256 0.75 HTR1D (0.55) SLC6A4CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL17060365 0.72 HSP90AA1 (0.54) SLC6A4CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL3337136 0.72 APP (0.57) NOS3NOS1SLC6A4CYP1A2CYP3A4
SCHEMBL8820381 0.72 HTR1D (0.47) SLC6A4CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL15712312 0.71 HSP90AA1 (0.56) SLC6A4TNFSF11TNFMAPT
SCHEMBL9836165 0.71 KDM4E (0.63) SLC6A4CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL9836911 0.70 HTR2C (0.55) NOS3NOS1SLC6A4TNFSF11TNF
SCHEMBL1122710 0.70 SLC6A4 (0.62) NOS1SLC6A4TNFSF11TNF

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 19 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-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-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
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-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
CN-101247853-A Substituted indole compounds having NOS inhibitory activity NEURAXON INC (CA) 2008-08-20 CN 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
EP-1883451-A2 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2008-02-06 EP 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 (4 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 2/4885SLC6A4 215/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885SLC6A4 215/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885SLC6A4 215/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885SLC6A4 215/4885

“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.