SCHEMBL76656

SCHEMBL76656

Cc1cc(C(F)(F)F)nc(/C(C#N)=C2\Nc3ccc(NC(=O)[C@@H]4CCCN4C)cc3N2)n1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
RXFP1 Q9HBX9 2/20 0.36
POLB P06746 1/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
ALDH1A1 P00352 2/20 0.36
HCRTR1 O43613 3/20 0.35
HCRTR2 O43614 3/20 0.35
PARP1 P09874 1/20 0.35
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
RHOC P08134 1/20 0.35
RHOA P61586 1/20 0.35
WNT1 P04628 1/20 0.34
GSK3B P49841 1/20 0.34
DYRK1A Q13627 1/20 0.34
SUV39H2 Q9H5I1 1/20 0.34

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
SCHEMBL76657 1.00 CYP3A4 (0.37) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL76658 1.00 CYP3A4 (0.37) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL78037 0.87 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL86074 0.87 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL78039 0.87 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL78038 0.87 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
Hydrochloric Acid SCHEMBL77411 0.86 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
Hydrochloric Acid SCHEMBL77410 0.86 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
Hydrochloric Acid SCHEMBL77409 0.86 PARP1 (0.39) CYP3A4CYP2D6RXFP1POLBMEN1
SCHEMBL76914 0.78 PARP1 (0.39) CYP3A4CYP2D6POLBALDH1A1HCRTR1

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-8129396-B2 2-[1H-benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. (US) 2012-03-06 US disclosed
US-20100081653-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors TELIK, INC. 2010-04-01 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-20100081653-A1 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors MAP3K2, MAP4K2, MAP3K12 CYP3A4 4232/4885CYP2D6 4473/4885RXFP1 4261/4885

“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.