SCHEMBL9896630

SCHEMBL9896630

COCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)[C@H](O)C1

nearest known ligand 0.33

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PIK3CD O00329 5/20 0.33
CDK4 P11802 5/20 0.33
CCND1 P24385 5/20 0.33
CCND3 P30281 5/20 0.33
CDK6 Q00534 5/20 0.33
RET P07949 3/20 0.32
CNR1 P21554 2/20 0.31
PIK3CA P42336 2/20 0.31
FFAR4 Q5NUL3 1/20 0.31
CNR2 P34972 1/20 0.31
SMYD3 Q9H7B4 1/20 0.30
LRRK2 Q5S007 1/20 0.30
KAT6A Q92794 1/20 0.30
KAT5 Q92993 1/20 0.30
KAT8 Q9H7Z6 1/20 0.30

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
SCHEMBL9896631 1.00 PIK3CD (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL1439438 0.97 PIK3CD (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL1439434 0.97 PIK3CD (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL1440157 0.97 PIK3CD (0.33) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9897662 0.95 CDK4 (0.37) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9897661 0.95 CDK4 (0.37) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL1440466 0.95 CNR1 (0.31) CNR1FFAR4
SCHEMBL9898443 0.95 PIK3CD (0.38) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9898445 0.95 PIK3CD (0.38) PIK3CDCDK4CCND1CCND3CDK6
SCHEMBL9897157 0.95 CNR1 (0.31) CNR1FFAR4

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 PIK3CD 888/4885CDK4 289/4885CCND1 1137/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A PIK3CD 1051/4885CDK4 349/4885CCND1 1156/4885

“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.