SCHEMBL9896626

SCHEMBL9896626

COc1ccc(-c2ncnc3c(C(=O)N[C@@H]4CN(C(C)=O)C[C@H]4O)c(C)[nH]c23)c(OCC2CC2)c1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 1/20 0.36
ROCK2 O75116 1/20 0.33
MELK Q14680 1/20 0.33
KDM4E B2RXH2 2/20 0.33
ALDH1A1 P00352 2/20 0.33
MAPT P10636 2/20 0.33
LMNA P02545 1/20 0.33
IDE P14735 1/20 0.33
HPGD P15428 1/20 0.33
HIF1A Q16665 1/20 0.33
TBK1 Q9UHD2 1/20 0.32
GRIN1 Q05586 2/20 0.32
GRIN2B Q13224 2/20 0.32
PDE4A P27815 1/20 0.32
PDE4B Q07343 1/20 0.32
PDE4C Q08493 1/20 0.32
PDE4D Q08499 1/20 0.32
FPR1 P21462 1/20 0.32
FPR2 P25090 1/20 0.32
MAOB P27338 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
SCHEMBL9896624 1.00 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL16224055 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL16224058 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL1438813 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL1438812 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL9896615 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL9896616 0.94 CNR1 (0.36) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL9897796 0.93 TBK1 (0.38) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL9897795 0.93 TBK1 (0.38) CNR1ROCK2MELKKDM4EALDH1A1
SCHEMBL9897181 0.92 CNR1 (0.37) CNR1ROCK2MELKKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2470536-B1 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2014-11-12 EP claimed
US-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2012-06-14 US claimed
US-9376442-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2016-06-28 US disclosed
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES ASTRAZENECA AB (SE) 2015-03-12 US disclosed
US-8927557-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2015-01-06 US disclosed
EP-2470536-B1 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2014-11-12 EP disclosed
US-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES NYCOMED GMBH (DE) 2012-06-14 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 (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-20120149721-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE5A, PDE12, PDE4A CNR1 3069/4885ROCK2 436/4885MELK 4650/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A CNR1 3001/4885ROCK2 158/4885MELK 4622/4885

“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.