SCHEMBL12101006

SCHEMBL12101006

CC(=O)c1nc(C(C)C)sc1C

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 2/20 0.38
ALDH1A1 P00352 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
HRH3 Q9Y5N1 1/20 0.35
CYP1A2 P05177 2/20 0.34
CYP2C9 P11712 2/20 0.34
GAA P10253 2/20 0.34
PIK3CD O00329 1/20 0.34
PIK3CA P42336 1/20 0.34
PIK3CB P42338 1/20 0.34
PIK3CG P48736 1/20 0.34
NPC1 O15118 1/20 0.33
CYP2C19 P33261 1/20 0.33
RAB9A P51151 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
L3MBTL1 Q9Y468 2/20 0.33
HPGD P15428 1/20 0.32
LMNA P02545 1/20 0.31
TP53 P04637 1/20 0.30

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
SCHEMBL2140521 0.84 PTGER1 (0.35) ALDH1A1CYP1A2CYP2C9PIK3CDPIK3CA
SCHEMBL10176188 0.80 CYP1A2 (0.33) RXFP1ALDH1A1CYP1A2CYP2C9GAA
SCHEMBL18415695 0.79 L3MBTL1 (0.35) ALDH1A1L3MBTL1
SCHEMBL2142507 0.79 NPSR1 (0.47) ALDH1A1GAANPC1RAB9ASMN1; SMN2
SCHEMBL13567165 0.74 HRH3 (0.39) RXFP1ALDH1A1TDP1HRH3GAA
SCHEMBL12791571 0.72 HRH3 (0.38) RXFP1ALDH1A1TDP1HRH3GAA
SCHEMBL10252488 0.72 GAA (0.53) RXFP1ALDH1A1CYP1A2CYP2C9GAA
SCHEMBL11997544 0.71 HRH3 (0.37) RXFP1ALDH1A1TDP1HRH3GAA
SCHEMBL13398482 0.71 NOS1 (0.48) RXFP1ALDH1A1TDP1HRH3CYP1A2
SCHEMBL2600726 0.69 NOS1 (0.44) ALDH1A1GAA

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-9938276-B2 6,5-bicyclic octahydropyrrolopyridine orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2018-04-10 US disclosed
US-20170320874-A1 6,5-BICYCLIC OCTAHYDROPYRROLOPYRIDINE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2017-11-09 US disclosed
EP-2242759-B1 COMPOUNDS ASTRAZENECA AB (SE) 2012-09-12 EP 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-20170320874-A1 6,5-BICYCLIC OCTAHYDROPYRROLOPYRIDINE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY5R RXFP1 191/4885ALDH1A1 2028/4885TDP1 3330/4885

“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.