SCHEMBL9895692

SCHEMBL9895692

COc1ccc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(C)=O)C4)c(C)[nH]c23)c(OCC2CC2)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGDS O60760 1/20 0.39
KDM5A P29375 3/20 0.36
TBK1 Q9UHD2 1/20 0.35
PAK1 Q13153 1/20 0.35
BTK Q06187 4/20 0.35
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 1/20 0.34
MTNR1A P48039 1/20 0.34
MTNR1B P49286 1/20 0.34
KDM4E B2RXH2 2/20 0.34
ALDH1A1 P00352 2/20 0.34
LMNA P02545 2/20 0.34
MAPT P10636 2/20 0.34
HPGD P15428 2/20 0.34
IDE P14735 1/20 0.34
HIF1A Q16665 1/20 0.34
USP2 O75604 1/20 0.34
HSD17B10 Q99714 1/20 0.34
CHRNB2 P17787 2/20 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
SCHEMBL9897140 0.96 HPGDS (0.44) HPGDSTBK1PAK1NOS3NOS1
SCHEMBL9898155 0.94 HPGDS (0.39) HPGDSKDM5ATBK1PAK1BTK
SCHEMBL16223930 0.94 KDM5A (0.36) HPGDSKDM5ATBK1PAK1BTK
SCHEMBL9897236 0.94 EPHX2 (0.37) KDM5ATBK1BTK
SCHEMBL16553379 0.94 EPHX2 (0.37) KDM5ATBK1BTK
SCHEMBL9897834 0.93 TBK1 (0.41) HPGDSKDM5ATBK1PAK1BTK
SCHEMBL9897983 0.92 TBK1 (0.37) HPGDSKDM5ATBK1PAK1BTK
SCHEMBL9895988 0.92 KDM5A (0.37) HPGDSKDM5ATBK1PAK1NOS3
SCHEMBL9897783 0.91 OPRL1 (0.41) KDM5AHSD17B10
SCHEMBL16224202 0.91 PAK1 (0.37) HPGDSTBK1PAK1NOS3NOS1

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 HPGDS 1143/4885KDM5A 83/4885TBK1 3747/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A HPGDS 982/4885KDM5A 69/4885TBK1 3270/4885

“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.