SCHEMBL2539740

SCHEMBL2539740

CCOC(=O)C1CC=C(c2cc(N)ccn2)CC1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CDK9 P50750 3/20 0.49
CCNT1 O60563 2/20 0.49
SHMT2 P34897 2/20 0.39
LIMK1 P53667 1/20 0.39
ALOX15 P16050 1/20 0.38
TSHR P16473 1/20 0.38
MAPK1 P28482 1/20 0.38
LGMN Q99538 1/20 0.38
GAA P10253 1/20 0.37
RORC P51449 1/20 0.37
ALDH1A1 P00352 2/20 0.36
KMT2A Q03164 1/20 0.36
KDM4E B2RXH2 1/20 0.36
HPGD P15428 1/20 0.36
CYP2C19 P33261 1/20 0.36

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
SCHEMBL2539742 1.00 CDK9 (0.49) CDK9CCNT1SHMT2LIMK1ALOX15
SCHEMBL2520219 0.86 CDK9 (0.58) CDK9CCNT1ALOX15TSHRMAPK1
SCHEMBL2520216 0.86 CDK9 (0.58) CDK9CCNT1ALOX15TSHRMAPK1
SCHEMBL30462020 0.82 ALDH1A1 (0.49) CDK9CCNT1ALOX15TSHRMAPK1
SCHEMBL2526250 0.82 ALDH1A1 (0.49) CDK9CCNT1ALOX15TSHRMAPK1
SCHEMBL2526248 0.82 ALDH1A1 (0.49) CDK9CCNT1ALOX15TSHRMAPK1
SCHEMBL2542379 0.81 CDK9 (0.48) CDK9CCNT1LIMK1ALOX15TSHR
SCHEMBL2542384 0.81 CDK9 (0.48) CDK9CCNT1LIMK1ALOX15TSHR
SCHEMBL38657760 0.79 ALOX15 (0.43) CDK9CCNT1SHMT2LIMK1ALOX15
SCHEMBL7717920 0.79 SMN1; SMN2 (0.44) CDK9CCNT1SHMT2ALOX15TSHR

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-2560975-B1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN V1A RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2015-06-17 EP disclosed
EP-2560975-B1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN V1A RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2015-06-17 EP disclosed
US-8492376-B2 Heteroaryl-cyclohexyl-tetraazabenzo[e]azulenes HOFFMANN-LA ROCHE INC. (US) 2013-07-23 US disclosed
US-8492376-B2 Heteroaryl-cyclohexyl-tetraazabenzo[e]azulenes HOFFMANN-LA ROCHE INC. (US) 2013-07-23 US disclosed
EP-2560975-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN V1A RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2013-02-27 EP disclosed
WO-2011131596-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN V1A RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2011-10-27 WO disclosed
WO-2011131596-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AS VASOPRESSIN V1A RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2011-10-27 WO disclosed
US-20110263578-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-10-27 US disclosed
US-20110263578-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-10-27 US disclosed
US-20110263578-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES HOFFMANN-LA ROCHE, INC. 2011-10-27 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-20110263578-A1 HETEROARYL-CYCLOHEXYL-TETRAAZABENZO[E]AZULENES AVPR1A, AVPR1B, OXTR CDK9 3225/4885CCNT1 1676/4885SHMT2 3092/4885

“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.