SCHEMBL5066331

SCHEMBL5066331

O=C(CO)NCCNC(=O)CCCCC1CCSS1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.65
CA9 Q16790 1/20 0.65
ACHE P22303 10/20 0.59
HSD17B10 Q99714 2/20 0.59
KMT2A Q03164 2/20 0.59
TARDBP Q13148 2/20 0.59
CYP2C9 P11712 1/20 0.59
MEN1 O00255 1/20 0.59
NR1I2 O75469 1/20 0.59
ALDH1A1 P00352 1/20 0.59
LMNA P02545 1/20 0.59
POLB P06746 1/20 0.59
THRB P10828 1/20 0.59
TSHR P16473 1/20 0.59
APEX1 P27695 1/20 0.59
RECQL P46063 1/20 0.59
BLM P54132 1/20 0.59
PMP22 Q01453 1/20 0.59
TDP1 Q9NUW8 1/20 0.59
SAE1 Q9UBE0 1/20 0.59

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
SCHEMBL7843204 0.90 CA12 (0.67) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL13834757 0.90 CA12 (0.74) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL22389375 0.88 ACHE (0.66) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL14695526 0.88 CA12 (0.61) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL22140609 0.87 CA12 (0.64) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL2379660 0.87 CA12 (0.64) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL2380516 0.87 CA12 (0.64) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL8516674 0.86 CA12 (0.62) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL25548304 0.86 KMT2A (0.64) CA12CA9ACHEHSD17B10KMT2A
SCHEMBL14669959 0.86 CA12 (0.66) CA12CA9ACHEHSD17B10KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8791092-B2 Molecular tweezers for the treatment of amyloid-related diseases THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2014-07-29 US disclosed
US-20120108548-A1 MOLECULAR TWEEZERS FOR THE TREATMENT OF AMYLOID-RELATED DISEASES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2012-05-03 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-20120108548-A1 MOLECULAR TWEEZERS FOR THE TREATMENT OF AMYLOID-RELATED DISEASES APP, PSEN1, PSEN2 CA12 3420/4885CA9 4296/4885ACHE 257/4885

“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.