SCHEMBL9898101

SCHEMBL9898101

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

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CCRL2 O00421 3/20 0.34
SCN8A Q9UQD0 2/20 0.34
SCN10A Q9Y5Y9 2/20 0.34
PTGER1 P34995 1/20 0.33
CRHR1 P34998 9/20 0.33
CNR1 P21554 1/20 0.33
CNR2 P34972 1/20 0.33
CRHR2 Q13324 1/20 0.33
PDE4B Q07343 1/20 0.33
BRD4 O60885 1/20 0.33
ADORA2A P29274 2/20 0.32
ADORA2B P29275 2/20 0.32
ADORA1 P30542 2/20 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
SCHEMBL9896831 1.00 CCRL2 (0.34) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9896671 1.00 CCRL2 (0.34) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9898114 1.00 CCRL2 (0.34) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9896669 1.00 CCRL2 (0.34) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9898237 0.97 CCRL2 (0.35) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9895660 0.97 CCRL2 (0.35) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9896067 0.97 CCRL2 (0.35) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9895661 0.97 CCRL2 (0.35) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9895817 0.97 CCRL2 (0.35) CCRL2SCN8ASCN10APTGER1CRHR1
SCHEMBL9897883 0.95 CNR1 (0.34) CCRL2SCN8ASCN10APTGER1CRHR1

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-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 CCRL2 3936/4885SCN8A 2128/4885SCN10A 2887/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A CCRL2 2713/4885SCN8A 3033/4885SCN10A 4002/4885

“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.