SCHEMBL12826699

SCHEMBL12826699

COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2CCCC[C@H]2NC(C)=O)n1

nearest known ligand 0.65

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ LRRK2 Q5S007 7/20 0.65
▸ PTK2 Q05397 12/20 0.60
▸ TTK P33981 1/20 0.56
▸ AURKA O14965 1/20 0.56
▸ AURKB Q96GD4 1/20 0.56

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
SCHEMBL12826696 1.00 LRRK2 (0.65) LRRK2PTK2TTKAURKAAURKB
SCHEMBL12826416 0.90 LRRK2 (0.78) LRRK2PTK2AURKAAURKB
SCHEMBL12826852 0.90 LRRK2 (0.78) LRRK2PTK2AURKAAURKB
SCHEMBL12826570 0.90 LRRK2 (0.78) LRRK2PTK2AURKAAURKB
SCHEMBL12826698 0.89 LRRK2 (0.62) LRRK2PTK2TTK
SCHEMBL12745494 0.89 LRRK2 (0.59) LRRK2PTK2TTK
SCHEMBL1466652 0.89 LRRK2 (0.59) LRRK2PTK2TTK
SCHEMBL12826580 0.89 LRRK2 (0.78) LRRK2PTK2AURKAAURKB
SCHEMBL12826856 0.89 AURKA (0.56) LRRK2PTK2AURKAAURKB
SCHEMBL12826703 0.89 LRRK2 (0.67) LRRK2PTK2AURKAAURKB

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-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 LRRK2 1540/4885PTK2 1621/4885TTK 4656/4885
US-20110071158-A1 NEW COMPOUNDS CCNA1, MKI67, CCNT1 LRRK2 1540/4885PTK2 1621/4885TTK 4656/4885

“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.

Send feedback