SCHEMBL12415904

SCHEMBL12415904

[C-]#[N+]/C(=C\c1ccc2[nH]nc(Br)c2c1)C(C)=O

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
NEK2 P51955 3/20 0.34
PLK1 P53350 3/20 0.34
LRRK2 Q5S007 5/20 0.33
DYRK1A Q13627 1/20 0.33
GSK3B P49841 3/20 0.31
GSK3A P49840 1/20 0.31
PDPK1 O15530 1/20 0.31
JAK2 O60674 1/20 0.31
RPS6KA5 O75582 1/20 0.30
YTHDC1 Q96MU7 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
SCHEMBL10212372 0.86 NEK2 (0.35) NEK2PLK1LRRK2RPS6KA5YTHDC1
SCHEMBL10212386 0.84 LRRK2 (0.34) NEK2PLK1LRRK2DYRK1AGSK3B
SCHEMBL11938830 0.83 NEK2 (0.39) NEK2PLK1LRRK2RPS6KA5
SCHEMBL182323 0.78 NEK2 (0.50) NEK2PLK1RPS6KA5
SCHEMBL182322 0.78 NEK2 (0.50) NEK2PLK1RPS6KA5
SCHEMBL10212389 0.74 NEK2 (0.52) NEK2DYRK1AJAK2
SCHEMBL16125483 0.69 KIF11 (0.45) DYRK1AGSK3BPDPK1JAK2
Nitrous Acid SCHEMBL11021890 0.67 NEK2 (0.35) NEK2PLK1LRRK2DYRK1ARPS6KA5
Nitrous Acid SCHEMBL11021891 0.67 NEK2 (0.35) NEK2PLK1LRRK2DYRK1ARPS6KA5
SCHEMBL10212410 0.67 ADORA2A (0.34)

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-8642595-B2 Annellated 4-(indazolyl)-1,4-dihydropyridine derivatives and methods of use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-02-04 US disclosed
US-20110172221-A1 ANNELLATED 4-(INDAZOLYL)-1,4-DIHYDROPYRIDINE DERIVATIVES AND METHODS OF USE THEREOF BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-07-14 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-20110172221-A1 ANNELLATED 4-(INDAZOLYL)-1,4-DIHYDROPYRIDINE DERIVATIVES AND METHODS OF USE THEREOF MET, ERBB4, RET NEK2 827/4885PLK1 1039/4885LRRK2 538/4885

“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.