SCHEMBL2585557

SCHEMBL2585557

COC(=O)[C@H]1CC[C@H](c2noc(C)c2F)CC1

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.36
PDGFRB P09619 1/20 0.34
PDGFRA P16234 1/20 0.34
ADORA1 P30542 1/20 0.33
TP53 P04637 1/20 0.33
SMN1; SMN2 Q16637 5/20 0.33
BRD4 O60885 1/20 0.33
KDM4E B2RXH2 1/20 0.33
GAA P10253 1/20 0.33
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
HSD17B10 Q99714 1/20 0.32
NPC1 O15118 1/20 0.32
RAB9A P51151 1/20 0.32
MAPT P10636 1/20 0.31
HPGD P15428 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
SCHEMBL2585558 1.00 ALDH1A1 (0.36) ALDH1A1PDGFRBPDGFRAADORA1TP53
SCHEMBL2587912 0.87 ALDH1A1 (0.34) ALDH1A1PDGFRBPDGFRAADORA1TP53
SCHEMBL2587909 0.87 ALDH1A1 (0.34) ALDH1A1PDGFRBPDGFRAADORA1TP53
SCHEMBL2576714 0.84 EPHX2 (0.35) ALDH1A1PDGFRBPDGFRAADORA1TP53
SCHEMBL2582589 0.84 SMN1; SMN2 (0.36) ALDH1A1ADORA1TP53SMN1; SMN2BRD4
SCHEMBL2576717 0.84 EPHX2 (0.35) ALDH1A1PDGFRBPDGFRAADORA1TP53
SCHEMBL2582584 0.84 SMN1; SMN2 (0.36) ALDH1A1ADORA1TP53SMN1; SMN2BRD4
SCHEMBL2590550 0.81 SMYD3 (0.33) ALDH1A1ADORA1BRD4MEN1KMT2A
SCHEMBL2541849 0.74 HTR2A (0.52)
SCHEMBL2540454 0.74 DRD2 (0.54)

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 11 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
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 564/4885PDGFRB 421/4885PDGFRA 287/4885

“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.