SCHEMBL497068

SCHEMBL497068

O=C(NC[C@H]1NC[C@@H]2CCC[C@@H]21)c1cn2ccsc2n1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HPGD P15428 5/20 0.41
TP53 P04637 4/20 0.41
TSHR P16473 6/20 0.40
CTSS P25774 1/20 0.37
SMN1; SMN2 Q16637 4/20 0.35
NPC1 O15118 3/20 0.35
RAB9A P51151 3/20 0.35
ALDH1A1 P00352 3/20 0.35
KMT2A Q03164 2/20 0.35
MEN1 O00255 1/20 0.35
PKM P14618 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
CASP1 P29466 1/20 0.34
CASP7 P55210 1/20 0.34
HSD17B10 Q99714 1/20 0.34
USP2 O75604 1/20 0.34
MAPK10 P53779 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
HTT P42858 1/20 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
SCHEMBL13538938 0.89 HPGD (0.39) HPGDTP53TSHRCTSSSMN1; SMN2
SCHEMBL496462 0.84 TP53 (0.36) HPGDTP53TSHRCTSSSMN1; SMN2
SCHEMBL496356 0.78 HCRTR1 (0.43)
SCHEMBL2440747 0.78 HCRTR1 (0.43)
SCHEMBL496425 0.78 KDM4E (0.35) HPGDTP53TSHRSMN1; SMN2NPC1
SCHEMBL496264 0.68 MAPT (0.42) TP53SMN1; SMN2
SCHEMBL1338047 0.66 HCRTR1 (0.47)
SCHEMBL13538936 0.66 HCRTR1 (0.47)
SCHEMBL496159 0.65 HTR4 (0.50)
SCHEMBL496256 0.64 HIF1A (0.50)

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-8106215-B2 3-aza-bicyclo[3.3.0]octane compounds ACTELION PHARMACEUTICALS LTD. (CH) 2012-01-31 US disclosed
EP-2164847-B1 3-AZA-BICYCLO[3.3.0]OCTANE COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2011-09-14 EP disclosed
US-20100184808-A1 3-AZA-BICYCLO[3.3.0]OCTANE COMPOUNDS ACTELION PHARMACEUTICALS LTD. (CH) 2010-07-22 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-20100184808-A1 3-AZA-BICYCLO[3.3.0]OCTANE COMPOUNDS HCRTR2, HCRTR1, OXTR HPGD 1968/4885TP53 4826/4885TSHR 248/4885

“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.