SCHEMBL1122291

SCHEMBL1122291

N=C(Nc1ccc2[nH]cc(C3CCN(C(=O)O)CC3)c2c1)c1cccs1

nearest known ligand 0.55

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 5/20 0.55
NOS1 P29475 5/20 0.55
HTR1D P28221 14/20 0.53
HTR1B P28222 12/20 0.53
HTR1A P08908 3/20 0.53
HTR1F P30939 3/20 0.53
NOS2 P35228 2/20 0.49
RORC P51449 1/20 0.47

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
SCHEMBL1122167 0.91 NOS3 (0.67) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL1121992 0.90 NOS3 (0.67) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL1122005 0.87 HTR1D (0.64) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL12621052 0.87 HTR1D (0.50) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL14179122 0.86 HTR1D (0.52) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL13846432 0.85 NOS3 (0.49) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL1122152 0.85 NOS3 (0.65) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL1122146 0.84 NOS3 (0.61) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL1122625 0.84 NOS3 (0.64) NOS3NOS1HTR1DHTR1BHTR1A
SCHEMBL12857201 0.83 NOS3 (0.52) NOS3NOS1HTR1DHTR1BHTR1A

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 9 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
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 (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 2/4885HTR1D 511/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885HTR1D 511/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885HTR1D 511/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 NOS3 3/4885NOS1 2/4885HTR1D 511/4885

“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.