SCHEMBL9899403

SCHEMBL9899403

COCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C)c(F)cc4OCC4CC4)ncnc23)CC1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SMO Q99835 1/20 0.35
RIPK2 O43353 3/20 0.33
HTR2A P28223 1/20 0.33
DRD3 P35462 1/20 0.33
ACACB O00763 1/20 0.33
CRHR1 P34998 1/20 0.33
SCN9A Q15858 7/20 0.32
HPGD P15428 2/20 0.32
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.32
RBP4 P02753 1/20 0.32
TTR P02766 1/20 0.32
POLB P06746 1/20 0.32
GRIN1 Q05586 1/20 0.32
GRIN2B Q13224 1/20 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
SCHEMBL9896916 1.00 SMO (0.35) SMORIPK2HTR2ADRD3ACACB
SCHEMBL9896920 1.00 SMO (0.35) SMORIPK2HTR2ADRD3ACACB
SCHEMBL9899171 0.93 GRIN1 (0.34) SMORIPK2HTR2ADRD3ACACB
SCHEMBL9896608 0.93 GRIN1 (0.34) SMORIPK2HTR2ADRD3ACACB
SCHEMBL9896605 0.93 GRIN1 (0.34) SMORIPK2HTR2ADRD3ACACB
SCHEMBL9895885 0.93 RIPK2 (0.34) RIPK2CRHR1SCN9APOLB
SCHEMBL9896505 0.93 RIPK2 (0.34) RIPK2CRHR1SCN9APOLB
SCHEMBL9895883 0.93 RIPK2 (0.34) RIPK2CRHR1SCN9APOLB
SCHEMBL9898624 0.92 RIPK2 (0.34) SMORIPK2CRHR1SCN9APOLB
SCHEMBL9896526 0.92 RIPK2 (0.34) SMORIPK2CRHR1SCN9APOLB

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 SMO 3343/4885RIPK2 3633/4885HTR2A 2043/4885
US-20150073001-A1 METHYLPYRROLOPYRIMIDINECARBOXAMIDES PDE12, PDE5A, PDE4A SMO 2216/4885RIPK2 2831/4885HTR2A 3746/4885

“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.