SCHEMBL12731997

SCHEMBL12731997

[C-]#[N+]c1cccc(C2=N[C@@H](C)CO2)c1

nearest known ligand 0.47

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.47
MAPT P10636 3/20 0.36
RAB9A P51151 1/20 0.35
DHFR P00374 1/20 0.34
ALDH1A1 P00352 1/20 0.33
BACE1 P56817 2/20 0.32

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
SCHEMBL381302 0.84 NPC1 (0.62) NPC1MAPTRAB9AALDH1A1
SCHEMBL14351707 0.84 NPC1 (0.62) NPC1MAPTRAB9AALDH1A1
Hydrochloric Acid SCHEMBL8894953 0.82 NPC1 (0.60) NPC1MAPTRAB9AALDH1A1
SCHEMBL12732010 0.82 NPC1 (0.43) NPC1MAPTRAB9ADHFRALDH1A1
SCHEMBL12731899 0.82 NPC1 (0.74) NPC1MAPTRAB9ADHFRALDH1A1
SCHEMBL1338846 0.78 NPC1 (0.51) NPC1MAPTRAB9A
SCHEMBL4748369 0.77 NPC1 (0.50) NPC1MAPTRAB9A
SCHEMBL4748372 0.77 NPC1 (0.50) NPC1MAPTRAB9A
SCHEMBL4750633 0.77 NPC1 (0.50) NPC1MAPTRAB9A
SCHEMBL7386839 0.76 MAPT (0.47) NPC1MAPTRAB9AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110098479-A1 CONDENSATION REACTION BY METAL CATALYST MASHIMA KAZUSHI 2011-04-28 US disclosed
US-7888513-B2 Condensation reaction by metal catalyst TAKASAGO INTERNATIONAL CORPORATION (JP) 2011-02-15 US disclosed
US-20090198070-A1 Condensation Reaction by Metal Catalyst OSAKA UNIVERSITY (JP) 2009-08-06 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 (2 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-20110098479-A1 CONDENSATION REACTION BY METAL CATALYST C9, CBR3, C1R NPC1 3683/4885MAPT 4285/4885RAB9A 3188/4885
US-20090198070-A1 Condensation Reaction by Metal Catalyst C9, CBR3, C1R NPC1 3683/4885MAPT 4285/4885RAB9A 3188/4885

“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.