SCHEMBL12826440

SCHEMBL12826440

COc1cc(C(=O)NC2CCCN(C)C2)ccc1Nc1ncc(Br)c(N[C@@H]2CCCC[C@H]2NC(C)=O)n1

nearest known ligand 0.59

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ AURKA O14965 2/20 0.59
▸ AURKB Q96GD4 2/20 0.59
▸ PTK2 Q05397 4/20 0.54
▸ LRRK2 Q5S007 8/20 0.53
▸ BRD4 O60885 4/20 0.52
▸ PLK1 P53350 4/20 0.49
▸ BRDT Q58F21 3/20 0.49
▸ USP30 Q70CQ3 1/20 0.49
▸ JAK2 O60674 1/20 0.49

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
SCHEMBL12826566 0.92 AURKA (0.70) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL13191062 0.92 AURKA (0.60) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL12826702 0.91 LRRK2 (0.62) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL12826695 0.89 LRRK2 (0.67) AURKAAURKBPTK2LRRK2
SCHEMBL12826418 0.89 LRRK2 (0.67) AURKAAURKBPTK2LRRK2
SCHEMBL12826572 0.88 LRRK2 (0.59) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL12826568 0.87 AURKA (0.59) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL12826856 0.87 AURKA (0.56) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL16995449 0.87 PTK2 (0.57) AURKAAURKBPTK2LRRK2BRD4
SCHEMBL12826947 0.87 LRRK2 (0.56) AURKAAURKBLRRK2JAK2

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
EP-2408752-B1 SUBSTITUTED PYRIMIDINES FOR THE TREATMENT OF CANCER BOEHRINGER INGELHEIM INT (DE) 2015-08-12 — — EP disclosed
US-20140051674-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-20 — — US disclosed
US-20110071158-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-24 — — 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 (2 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-20140051674-A1 NEW COMPOUNDS CCNA1, MKI67, CCNT1 AURKA 2693/4885AURKB 1255/4885PTK2 1621/4885
US-20110071158-A1 NEW COMPOUNDS CCNA1, MKI67, CCNT1 AURKA 2693/4885AURKB 1255/4885PTK2 1621/4885

“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.

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