SCHEMBL2586558

SCHEMBL2586558

O=C(O)[C@H]1CC[C@H](c2nccs2)CC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KDM4C Q9H3R0 1/20 0.43
KDM4E B2RXH2 2/20 0.41
NPC1 O15118 2/20 0.40
RAB9A P51151 1/20 0.40
CYP2C19 P33261 1/20 0.40
DRD4 P21917 2/20 0.39
AKR1C3 P42330 1/20 0.39
AKR1C1 Q04828 1/20 0.39
NEK2 P51955 2/20 0.38
AOC3 Q16853 1/20 0.37
HSD17B10 Q99714 1/20 0.36
ALDH1A1 P00352 1/20 0.35
EPHX2 P34913 1/20 0.35
MEN1 O00255 1/20 0.35
TSHR P16473 1/20 0.35
KMT2A Q03164 1/20 0.35

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
SCHEMBL2586566 1.00 KDM4C (0.43) KDM4CKDM4ENPC1RAB9ACYP2C19
SCHEMBL498175 0.83
SCHEMBL2014210 0.81 KDM4E (0.43) KDM4CKDM4EDRD4AKR1C3AKR1C1
SCHEMBL2590309 0.81 NPC1 (0.45) KDM4ENPC1DRD4AOC3HSD17B10
SCHEMBL2590311 0.81 NPC1 (0.45) KDM4ENPC1DRD4AOC3HSD17B10
SCHEMBL2037647 0.81 KDM4E (0.47) KDM4CKDM4EDRD4AKR1C3AKR1C1
Formic Acid SCHEMBL28211550 0.80 DRD4 (0.39) KDM4ENPC1DRD4AOC3HSD17B10
SCHEMBL2053962 0.79 AOC3 (0.37) KDM4ENPC1DRD4AKR1C3AKR1C1
SCHEMBL15404954 0.79 MEN1 (0.44) KDM4ENPC1DRD4AOC3ALDH1A1
SCHEMBL21178152 0.78 DRD4 (0.40) KDM4EDRD4AOC3HSD17B10ALDH1A1

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 9 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
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 KDM4C 4033/4885KDM4E 3114/4885NPC1 2146/4885

“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.