SCHEMBL12732010

SCHEMBL12732010

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

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.43
CNR2 P34972 1/20 0.34
RAB9A P51151 1/20 0.33
DHFR P00374 1/20 0.33
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
EGLN1 Q9GZT9 1/20 0.31
BACE1 P56817 3/20 0.31

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
SCHEMBL14351835 0.85 NPC1 (0.57) NPC1CNR2RAB9AALDH1A1MAPT
SCHEMBL12732002 0.83 MEN1 (0.35) NPC1CNR2RAB9AALDH1A1MAPT
SCHEMBL12731997 0.82 NPC1 (0.47) NPC1RAB9ADHFRALDH1A1MAPT
SCHEMBL12731899 0.78 NPC1 (0.74) NPC1RAB9ADHFRALDH1A1MAPT
SCHEMBL1660988 0.78 NPC1 (0.44) NPC1CNR2RAB9AALDH1A1MAPT
SCHEMBL1661694 0.76 NPC1 (0.43) NPC1CNR2
SCHEMBL2137269 0.76 MEN1 (0.42) NPC1CNR2RAB9AALDH1A1MAPT
SCHEMBL15132509 0.75 NPC1 (0.43) NPC1
SCHEMBL13169481 0.72 GABRG2 (0.44) NPC1RAB9A
SCHEMBL15133910 0.72 GABRG2 (0.44) NPC1RAB9A

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 3683/4885CNR2 1378/4885RAB9A 3188/4885
US-20090198070-A1 Condensation Reaction by Metal Catalyst C9, CBR3, C1R NPC1 3683/4885CNR2 1378/4885RAB9A 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.