SCHEMBL2587909

SCHEMBL2587909

COC(=O)[C@H]1CC[C@H](c2noc(C)c2C)CC1

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.34
TP53 P04637 1/20 0.34
ADORA1 P30542 1/20 0.34
SMN1; SMN2 Q16637 5/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
BRD4 O60885 1/20 0.33
SMYD3 Q9H7B4 1/20 0.33
KCNMA1 Q12791 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
NPC1 O15118 2/20 0.32
RAB9A P51151 2/20 0.32
PDGFRB P09619 1/20 0.32
PDGFRA P16234 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
SCHEMBL2587912 1.00 ALDH1A1 (0.34) ALDH1A1TP53ADORA1SMN1; SMN2KDM4E
SCHEMBL2585557 0.87 ALDH1A1 (0.36) ALDH1A1TP53ADORA1SMN1; SMN2KDM4E
SCHEMBL2585558 0.87 ALDH1A1 (0.36) ALDH1A1TP53ADORA1SMN1; SMN2KDM4E
SCHEMBL2582589 0.85 SMN1; SMN2 (0.36) ALDH1A1TP53ADORA1SMN1; SMN2BRD4
SCHEMBL2576714 0.85 EPHX2 (0.35) ALDH1A1TP53ADORA1SMN1; SMN2KDM4E
SCHEMBL2576717 0.85 EPHX2 (0.35) ALDH1A1TP53ADORA1SMN1; SMN2KDM4E
SCHEMBL2582584 0.85 SMN1; SMN2 (0.36) ALDH1A1TP53ADORA1SMN1; SMN2BRD4
SCHEMBL16104449 0.83 HSD17B10 (0.36) ALDH1A1ADORA1KDM4EBRD4NPC1
SCHEMBL12180942 0.83 HSD17B10 (0.36) ALDH1A1ADORA1KDM4EBRD4NPC1
SCHEMBL2588259 0.81 SMYD3 (0.34) ALDH1A1ADORA1SMN1; SMN2BRD4SMYD3

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
EP-2569319-B1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN LA ROCHE (CH) 2014-09-24 EP disclosed
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
US-8513238-B2 Heteroaryl-cyclohexyl-tetraazabenzo[E]azulenes HOFFMANN-LA ROCHE INC. (US) 2013-08-20 US 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
US-20110275801-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-11-10 US disclosed
US-20110275801-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-11-10 US 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 ALDH1A1 564/4885TP53 3546/4885ADORA1 824/4885

“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.