SCHEMBL21797005

SCHEMBL21797005

CC(=O)n1ncc2cc(C)c(OC(C)C)cc21

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHEK1 O14757 1/20 0.47
AURKA O14965 1/20 0.47
DAPK3 O43293 1/20 0.47
CSNK1A1 P48729 1/20 0.47
GSK3A P49840 1/20 0.47
LIMK1 P53667 1/20 0.47
IKBKE Q14164 1/20 0.47
MAPK14 Q16539 1/20 0.47
TAOK1 Q7L7X3 1/20 0.47
CLK4 Q9HAZ1 1/20 0.47
DYRK1B Q9Y463 1/20 0.47
BRPF1 P55201 5/20 0.37
KMT2A Q03164 1/20 0.35
CREBBP Q92793 1/20 0.34
NOTUM Q6P988 1/20 0.33
HSP90AB1 P08238 1/20 0.33
MAPT P10636 1/20 0.32
SLC22A12 Q96S37 1/20 0.32
IRAK4 Q9NWZ3 1/20 0.32
S1PR1 P21453 1/20 0.32

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
SCHEMBL16022869 0.82 MAPK14 (0.46) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL21796872 0.78 IKBKE (0.53) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL5407783 0.77 CHEK1 (0.49) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL21796520 0.76 CHEK1 (0.54) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL4787452 0.76 CHEK1 (0.54) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL17916968 0.76 CHEK1 (0.48) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL31540052 0.76 CHEK1 (0.48) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL1542059 0.75 IKBKE (0.53) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL21796483 0.74 CHEK1 (0.40) CHEK1AURKADAPK3CSNK1A1GSK3A
SCHEMBL21796485 0.74 CHEK1 (0.40) CHEK1AURKADAPK3CSNK1A1GSK3A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10975081-B2 Substituted fused pyrazole compounds and their use as LRRK2 inhibitors GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2021-04-13 US disclosed
US-10975081-B2 Substituted fused pyrazole compounds and their use as LRRK2 inhibitors GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2021-04-13 US disclosed
EP-3325449-B1 HETEROCYCLIC COMPOUNDS, PARTICULARLY PYRIMIDINYLINDAZOLE COMPOUNDS FOR TREATING PARKINSON'S DISEASE GLAXOSMITHKLINE IP DEV LTD (GB) 2021-01-13 EP disclosed
EP-3325449-B1 HETEROCYCLIC COMPOUNDS, PARTICULARLY PYRIMIDINYLINDAZOLE COMPOUNDS FOR TREATING PARKINSON'S DISEASE GLAXOSMITHKLINE IP DEV LTD (GB) 2021-01-13 EP disclosed
US-20200079777-A1 COMPOUNDS GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2020-03-12 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-10975081-B2 Substituted fused pyrazole compounds and their use as LRRK2 inhibitors LRRK2, PARK7, PINK1 CHEK1 210/4885AURKA 538/4885DAPK3 125/4885
US-20200079777-A1 COMPOUNDS LRRK2, PARK7, PINK1 CHEK1 304/4885AURKA 1567/4885DAPK3 302/4885

“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.