SCHEMBL2777995

SCHEMBL2777995

N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 20/20 0.62
NOS2 P35228 16/20 0.62
CHRM2 P08172 1/20 0.62
ADRA2A P08913 1/20 0.62
CYP2D6 P10635 1/20 0.62
CHRM1 P11229 1/20 0.62
ADRA2B P18089 1/20 0.62
ADRA2C P18825 1/20 0.62
CHRM3 P20309 1/20 0.62
ADRA1D P25100 1/20 0.62
HTR1B P28222 1/20 0.62
ADRA1A P35348 1/20 0.62
ADRA1B P35368 1/20 0.62
KCNH2 Q12809 1/20 0.62
NOS3 P29474 13/20 0.54
CYP2C19 P33261 1/20 0.54

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 SCHEMBL2675849 0.99 NOS1 (0.62) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL19405165 0.94 NOS1 (0.55) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL4108877 0.94 NOS1 (0.62) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL2675633 0.94 NOS1 (0.63) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL2675762 0.93 NOS1 (0.62) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL2674521 0.88 NOS1 (0.61) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL4104987 0.88 NOS1 (0.63) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL12391669 0.88 NOS1 (0.54) NOS1NOS2CHRM2ADRA2ACYP2D6
SCHEMBL2676348 0.87 NOS1 (0.64) NOS1NOS2CHRM2ADRA2ACYP2D6
Hydrochloric Acid SCHEMBL2675475 0.87 NOS1 (0.65) NOS1NOS2CHRM2ADRA2ACYP2D6

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8173813-B2 selectively inhibit neuronal nitric oxide synthase in combination with other pharmaceutically active agents; antidepressants NEURAXON, INC. (CA) 2012-05-08 US disclosed
US-8173813-B2 selectively inhibit neuronal nitric oxide synthase in combination with other pharmaceutically active agents; antidepressants NEURAXON, INC. (CA) 2012-05-08 US disclosed
EP-2139886-A1 QUINOLONE AND TETRAHYDROQUINOLINE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2010-01-06 EP disclosed
WO-2008116308-A1 QUINOLONE AND TETRAHYDROQUINOLINE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2008-10-02 WO disclosed
WO-2008116308-A1 QUINOLONE AND TETRAHYDROQUINOLINE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2008-10-02 WO disclosed
US-20080234237-A1 QUINOLONE AND TETRAHYDROQUINOLONE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2008-09-25 US disclosed
US-20080234237-A1 QUINOLONE AND TETRAHYDROQUINOLONE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2008-09-25 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 (1 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-20080234237-A1 QUINOLONE AND TETRAHYDROQUINOLONE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS1, NOS2, NOS3 NOS1 1/4885NOS2 2/4885CHRM2 1409/4885

“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.