SCHEMBL1968622

SCHEMBL1968622

COc1ccc(-c2sc(C)nc2C(=O)O)cn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 5/20 0.51
HCRTR2 O43614 5/20 0.51
CYP2A6 P11509 2/20 0.46
MKNK1 Q9BUB5 1/20 0.46
MKNK2 Q9HBH9 1/20 0.46
PIK3CG P48736 2/20 0.43
PRKAG1 P54619 1/20 0.43
PRKAA1 Q13131 1/20 0.43
PRKAB1 Q9Y478 1/20 0.43
CYP19A1 P11511 1/20 0.41
MAP3K8 P41279 1/20 0.41
PIK3CA P42336 2/20 0.40
PIK3CD O00329 1/20 0.40
PIP5K1C O60331 1/20 0.40
PIK3CB P42338 1/20 0.40
PI4KA P42356 1/20 0.40
PI4KB Q9UBF8 1/20 0.40
NNMT P40261 1/20 0.40
FBP1 P09467 1/20 0.40
POLQ O75417 1/20 0.39

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
SCHEMBL20773621 0.83 HCRTR1 (0.45) HCRTR1HCRTR2PIK3CGPIK3CAPIK3CD
SCHEMBL496564 0.80 KDM4E (0.55) HCRTR1HCRTR2PRKAG1PRKAA1PRKAB1
SCHEMBL16805984 0.80 CYP2A6 (0.49) CYP2A6MKNK1MKNK2PIK3CGCYP19A1
SCHEMBL12479283 0.78 KDM4E (0.56) HCRTR2CYP2A6MKNK1MKNK2PIK3CG
SCHEMBL268643 0.76 KDM4E (0.49) HCRTR1HCRTR2
SCHEMBL80459 0.75 ALOX5 (0.61) HCRTR1HCRTR2
SCHEMBL19206993 0.74 BTK (0.43) HCRTR1HCRTR2
SCHEMBL270942 0.74 HCRTR1 (0.51) HCRTR1HCRTR2
SCHEMBL925813 0.74 PTGS2 (0.49) HCRTR1HCRTR2
SCHEMBL269233 0.74 SMN1; SMN2 (0.51) HCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010044054-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD (CH) 2010-04-22 WO claimed
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
EP-2334643-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES Actelion Pharmaceuticals Ltd. (CH) 2011-06-22 EP disclosed
WO-2010044054-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD (CH) 2010-04-22 WO disclosed
WO-2010044054-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD (CH) 2010-04-22 WO 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-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES HCRTR2, HCRTR1, HRH3 HCRTR1 2/4885HCRTR2 1/4885CYP2A6 1420/4885

“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.