SCHEMBL9896218

SCHEMBL9896218

CCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)ccc4OCC4CC4)ncnc23)CC1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RIPK2 O43353 2/20 0.38
GRIN1 Q05586 3/20 0.37
GRIN2B Q13224 3/20 0.37
GABRG2 P18507 3/20 0.36
GABRB3 P28472 3/20 0.36
GABRA2 P47869 3/20 0.36
KMT2A Q03164 2/20 0.36
PDE4A P27815 2/20 0.36
PDE4B Q07343 2/20 0.36
PDE4C Q08493 2/20 0.36
PDE4D Q08499 2/20 0.36
KDM4E B2RXH2 1/20 0.35
SMYD3 Q9H7B4 1/20 0.35
ROCK2 O75116 1/20 0.35
MELK Q14680 1/20 0.35
MEN1 O00255 1/20 0.34
RAB9A P51151 1/20 0.34

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
SCHEMBL9896772 1.00 RIPK2 (0.38) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL9896220 1.00 RIPK2 (0.38) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL9895508 0.95 GRIN1 (0.36) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL9897166 0.95 GRIN1 (0.36) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL9895510 0.95 GRIN1 (0.36) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL9896399 0.94 KDM4E (0.38) GRIN1GRIN2BGABRG2GABRB3GABRA2
SCHEMBL9896398 0.94 KDM4E (0.38) GRIN1GRIN2BGABRG2GABRB3GABRA2
SCHEMBL9897020 0.94 KDM4E (0.38) GRIN1GRIN2BGABRG2GABRB3GABRA2
SCHEMBL1440204 0.94 KMT2A (0.39) RIPK2GRIN1GRIN2BGABRG2GABRB3
SCHEMBL1440212 0.94 KMT2A (0.39) RIPK2GRIN1GRIN2BGABRG2GABRB3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9376442-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2016-06-28 US claimed
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES ASTRAZENECA AB (SE) 2015-03-12 US claimed
US-8927557-B2 Methylpyrrolopyrimidinecarboxamides TAKEDA GMBH (DE) 2015-01-06 US claimed
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 RIPK2 3633/4885GRIN1 2957/4885GRIN2B 2922/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A RIPK2 2831/4885GRIN1 4046/4885GRIN2B 4241/4885

“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.