SCHEMBL2589043

SCHEMBL2589043

COC(=O)C1CCC(c2nc(C)ns2)CC1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 1/20 0.44
ADORA1 P30542 1/20 0.36
LMNA P02545 1/20 0.36
FABP4 P15090 3/20 0.35
FABP5 Q01469 3/20 0.35
PDGFRB P09619 1/20 0.34
PDGFRA P16234 1/20 0.34
TP53 P04637 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
TNK2 Q07912 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
ALDH1A1 P00352 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL2589041 1.00 DPP4 (0.44) DPP4ADORA1LMNAFABP4FABP5
SCHEMBL12159873 0.82 DPP4 (0.39) DPP4FABP4FABP5
SCHEMBL2586842 0.81 DPP4 (0.43) DPP4FABP4FABP5SMN1; SMN2ALDH1A1
SCHEMBL2586839 0.81 DPP4 (0.43) DPP4FABP4FABP5SMN1; SMN2ALDH1A1
SCHEMBL2582985 0.76 FABP4 (0.37) ADORA1LMNAFABP4FABP5PDGFRB
SCHEMBL2582981 0.76 FABP4 (0.37) ADORA1LMNAFABP4FABP5PDGFRB
SCHEMBL2596235 0.74 SLC6A2 (0.46) DPP4FABP4FABP5ALDH1A1
SCHEMBL14368396 0.73 DPP4 (0.39) DPP4FABP4FABP5
SCHEMBL13098924 0.73 ALDH1A1 (0.40) CYP1A2CYP3A4CYP2D6CYP2C9SMN1; SMN2
SCHEMBL12174868 0.73 KDM4E (0.39) ADORA1LMNAPDGFRBPDGFRATP53

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2569319-B1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN LA ROCHE (CH) 2014-09-24 EP disclosed
US-8513238-B2 Heteroaryl-cyclohexyl-tetraazabenzo[E]azulenes HOFFMANN-LA ROCHE INC. (US) 2013-08-20 US disclosed
EP-2569319-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES F.HOFFMANN-LA ROCHE AG (CH) 2013-03-20 EP disclosed
WO-2011141396-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES F. HOFFMANN-LA ROCHE AG (CH) 2011-11-17 WO disclosed
WO-2011141396-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES F. HOFFMANN-LA ROCHE AG (CH) 2011-11-17 WO disclosed
US-20110275801-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-11-10 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 (1 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-20110275801-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AVPR1A, AVPR1B, OXTR DPP4 3272/4885ADORA1 824/4885LMNA 4217/4885

“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.