SCHEMBL9896668

SCHEMBL9896668

COc1cc(-c2ncnc3c(C(=O)N[C@H]4CN(C(=O)CO)CC[C@@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F

nearest known ligand 0.34

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CCNT1 O60563 5/20 0.34
CDK9 P50750 5/20 0.34
PIK3CD O00329 3/20 0.33
CDK4 P11802 1/20 0.33
CCND1 P24385 1/20 0.33
CCND3 P30281 1/20 0.33
CDK6 Q00534 1/20 0.33
TBK1 Q9UHD2 3/20 0.32
CNR1 P21554 2/20 0.32
PIK3CA P42336 1/20 0.31
FFAR4 Q5NUL3 1/20 0.31
CNR2 P34972 1/20 0.31
EGFR P00533 1/20 0.31
SMYD3 Q9H7B4 1/20 0.31
SCN9A Q15858 1/20 0.31

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
SCHEMBL1439213 0.95 PIK3CD (0.33) PIK3CDCNR1PIK3CAFFAR4CNR2
SCHEMBL9897271 0.95 PIK3CD (0.38) PIK3CDPIK3CAFFAR4
SCHEMBL1440103 0.95 CDK4 (0.37) CCNT1CDK9PIK3CDCDK4CCND1
SCHEMBL16552518 0.95 CDK4 (0.37) CCNT1CDK9PIK3CDCDK4CCND1
SCHEMBL1440105 0.95 CDK4 (0.37) CCNT1CDK9PIK3CDCDK4CCND1
SCHEMBL9896366 0.95 CCNT1 (0.33) CCNT1CDK9PIK3CDCDK4CCND1
SCHEMBL1441923 0.95 CCNT1 (0.33) CCNT1CDK9PIK3CDCDK4CCND1
SCHEMBL9896180 0.93 FFAR4 (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9896176 0.93 FFAR4 (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9897984 0.93 CDK9 (0.33) CCNT1CDK9PIK3CDCDK4CCND1

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 CCNT1 1073/4885CDK9 641/4885PIK3CD 888/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A CCNT1 1056/4885CDK9 808/4885PIK3CD 1051/4885

“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.