SCHEMBL1333274

SCHEMBL1333274

C[C@H]1CC[C@H](Nc2ncc(-c3ccc(OCC#N)cc3)c(OCC3CCOCC3)n2)CC1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.37
ALDH1A1 P00352 1/20 0.37
MAPT P10636 1/20 0.37
HPGD P15428 1/20 0.37
RAB9A P51151 1/20 0.37
HSD17B10 Q99714 1/20 0.37
JAK2 O60674 1/20 0.37
JAK1 P23458 1/20 0.37
TYK2 P29597 1/20 0.37
STAT3 P40763 1/20 0.37
JAK3 P52333 1/20 0.37
PIK3C3 Q8NEB9 1/20 0.36
PDE10A Q9Y233 1/20 0.36
GRM5 P41594 1/20 0.36
CNR1 P21554 1/20 0.36
CNR2 P34972 1/20 0.36
MAPK1 P28482 5/20 0.35
MAPK10 P53779 2/20 0.35
LRRK2 Q5S007 1/20 0.35
KCNH2 Q12809 1/20 0.35

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
SCHEMBL1333272 1.00 KDM4E (0.37) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1334539 0.96 CNR1 (0.41) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1334535 0.96 CNR1 (0.41) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1334461 0.94 GRM5 (0.39) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1334460 0.94 GRM5 (0.39) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1033086 0.92 GRM5 (0.38) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1033087 0.92 GRM5 (0.38) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1033651 0.89 JAK2 (0.37) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1033650 0.89 JAK2 (0.37) KDM4EALDH1A1MAPTHPGDRAB9A
SCHEMBL1332925 0.86 CNR1 (0.37) KDM4EALDH1A1MAPTHPGDRAB9A

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
US-8513242-B2 Pyrimidine compounds and methods of making and using same CYSTIC FIBROSIS FOUNDATION THERAPEUTICS, INC. (US) 2013-08-20 US disclosed
US-20110281873-A1 Pyrimidine Compounds and Methods of Making and Using Same CYSTIC FIBROSIS FOUNDATION 2011-11-17 US disclosed
WO-2010068863-A2 PYRIMIDINE COMPOUNDS AND METHODS OF MAKING AND USING SAME CYSTIC FIBROSIS FOUNDATION THERAPEUTICS, INC. (US) 2010-06-17 WO 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-20110281873-A1 Pyrimidine Compounds and Methods of Making and Using Same CFTR, GPR17, TYMS KDM4E 4417/4885ALDH1A1 1880/4885MAPT 4853/4885

“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.