SCHEMBL4131600

SCHEMBL4131600

CCNC1CC=C(c2c[nH]c3ccc(N=C(N)c4cccs4)cc23)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 20/20 1.00
NOS3 P29474 18/20 1.00
SLC6A2 P23975 10/20 1.00
NOS2 P35228 8/20 0.72
KCNH2 Q12809 5/20 0.68
CYP3A4 P08684 5/20 0.68
CYP2D6 P10635 5/20 0.68
CYP2C19 P33261 5/20 0.68
CYP2C9 P11712 3/20 0.68

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
SCHEMBL2264616 0.93 NOS3 (0.88) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL1122321 0.91 NOS1 (1.00) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL2260909 0.84 NOS3 (0.87) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL1121976 0.84 NOS1 (1.00) NOS1NOS3SLC6A2NOS2CYP3A4
SCHEMBL2262968 0.82 NOS1 (0.72) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL4131599 0.81 NOS3 (0.69) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL4134619 0.80 NOS3 (1.00) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL4134303 0.80 NOS3 (1.00) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL1122047 0.80 NOS3 (1.00) NOS1NOS3SLC6A2NOS2KCNH2
SCHEMBL1121963 0.79 NOS1 (1.00) NOS1NOS3SLC6A2NOS2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC (CA) 2009-05-21 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-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY SLC6A2, AANAT, NOS3 NOS1 5/4885NOS3 3/4885SLC6A2 1/4885

“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.