SCHEMBL1122145

SCHEMBL1122145

CN1CCCC1Cc1c[nH]c2ccc(N=C(N)c3cccs3)cc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 19/20 1.00
NOS3 P29474 18/20 1.00
NOS2 P35228 7/20 0.62
HTR1D P28221 1/20 0.56
HTR1B P28222 1/20 0.56

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
Hydrochloric Acid SCHEMBL3381603 0.99 NOS3 (0.98) NOS1NOS3NOS2
SCHEMBL1122439 0.91 NOS3 (0.84) NOS1NOS3NOS2
Hydrochloric Acid SCHEMBL3416449 0.91 NOS3 (0.82) NOS1NOS3NOS2
SCHEMBL1122534 0.82 NOS3 (1.00) NOS1NOS3NOS2HTR1DHTR1B
Hydrochloric Acid SCHEMBL1122010 0.81 NOS3 (0.98) NOS1NOS3NOS2HTR1DHTR1B
SCHEMBL2936290 0.81 NOS1 (0.75) NOS1NOS3NOS2HTR1DHTR1B
Hydrochloric Acid SCHEMBL4137759 0.80 NOS1 (0.74) NOS1NOS3NOS2HTR1DHTR1B
SCHEMBL12305193 0.79 NOS3 (0.66) NOS1NOS3HTR1DHTR1B
SCHEMBL3379557 0.79 NOS3 (0.66) NOS1NOS3HTR1DHTR1B
SCHEMBL1122143 0.79 NOS3 (0.66) NOS1NOS3HTR1DHTR1B

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 11 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-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
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-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 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.