SCHEMBL2586040

SCHEMBL2586040

Cc1nn([C@H]2CC[C@H](C(=O)O)CC2)c(C)c1C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE7A Q13946 3/20 0.41
ALDH1A1 P00352 4/20 0.39
KMT2A Q03164 4/20 0.37
MEN1 O00255 3/20 0.37
DUSP3 P51452 1/20 0.37
KDM4E B2RXH2 2/20 0.36
USP2 O75604 1/20 0.36
HPGD P15428 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
HSD17B10 Q99714 1/20 0.36
MAPT P10636 1/20 0.35
APAF1 O14727 1/20 0.35
CYP2C19 P33261 2/20 0.34
HSD11B1 P28845 1/20 0.34
RXRA P19793 1/20 0.33
RXRB P28702 1/20 0.33
RXRG P48443 1/20 0.33
NOTUM Q6P988 1/20 0.33
PLG P00747 1/20 0.32
PLAT P00750 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
SCHEMBL2589051 0.81 PDE7A (0.36) PDE7AALDH1A1KMT2AMEN1KDM4E
SCHEMBL13696435 0.76 ALDH1A1 (0.44) PDE7AALDH1A1KDM4EHPGDHSD17B10
SCHEMBL13696436 0.74 ALDH1A1 (0.46) PDE7AALDH1A1KDM4EHPGDHSD17B10
SCHEMBL2576703 0.72 KDM4E (0.45) PDE7AALDH1A1KMT2AMEN1DUSP3
SCHEMBL2576704 0.72 KDM4E (0.45) PDE7AALDH1A1KMT2AMEN1DUSP3
SCHEMBL21791520 0.72 P2RX7 (0.37) PDE7A
SCHEMBL12435470 0.70 MEN1 (0.40) PDE7AALDH1A1KMT2AMEN1DUSP3
SCHEMBL21462804 0.70 P2RX7 (0.44)
SCHEMBL4755764 0.68 POLB (0.40) PDE7AALDH1A1KDM4EHPGDHSD17B10
SCHEMBL4751212 0.67 HPGD (0.42) PDE7AALDH1A1KMT2AMEN1KDM4E

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 PDE7A 3215/4885ALDH1A1 564/4885KMT2A 2969/4885

“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.